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Chemical ID: 5880745

CCCCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccccc3Cl)C(C)(C)C

Chemical ID:

5880745

Name [?]:

4-butyl-N-[[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-isobutyl-benzamide

SMILES [?]:

CCCCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccccc3Cl)C(C)(C)C

InChi [?]:

InChI=1/C30H39ClN4O2/c1-7-8-11-22-14-16-23(17-15-22)29(37)34(19-21(2)3)20-28(36)32-27-18-26(30(4,5)6)33-35(27)25-13-10-9-12-24(25)31/h9-10,12-18,21H,7-8,11,19-20H2,1-6H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,16,17,35,36,37,2,3,30,29,4,31,28,6,10,7,9,23,14,18,15,5,8,32,27,24,22,19,11,34,33,21,25,13,26,20,12/E:(2,3)(4,5,6)(14,15)(16,17)/rA:37nCCCCCCCCCCCONCCCCCCONCCCNNCCCCCCClCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s15;s13;s18;d19;s19;s21;d22;s23;d24;s22s25;s26;s27;d28;s29;d30;d27s31;s32;s24;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₉ClN₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	16.2069
Area:	803.65
Solvation:	-3.8843
Coulombic:	-46.857

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	523.109
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.57
LogP (Chemaxon):	7.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value