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Chemical ID: 5885125

CCc1ccc(cc1)C(=O)N(CCCOC)CC(=O)Nc2cc(nn2c3ccccc3Cl)C(C)(C)C

Chemical ID:

5885125

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C(=O)N(CCCOC)CC(=O)Nc2cc(nn2c3ccccc3Cl)C(C)(C)C

InChi [?]:

InChI=1/C28H35ClN4O3/c1-6-20-12-14-21(15-13-20)27(35)32(16-9-17-36-5)19-26(34)30-25-18-24(28(2,3)4)31-33(25)23-11-8-7-10-22(23)29/h7-8,10-15,18H,6,9,16-17,19H2,1-5H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,34,35,36,16,2,29,28,13,30,27,4,8,5,7,12,14,22,17,3,6,31,26,23,21,18,9,33,32,20,24,11,25,19,10,15/E:(2,3,4)(12,13)(14,15)/rA:36nCCCCCCCCCONCCCOCCCONCCCNNCCCCCCClCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s11;s17;d18;s18;s20;d21;s22;d23;s21s24;s25;s26;d27;s28;d29;d26s30;s31;s23;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅ClN₄O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1257
Area:	784.803
Solvation:	-5.49438
Coulombic:	-52.9234

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	511.055
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.52
LogP (Chemaxon):	5.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value