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Chemical ID: 5883693

CCCCOc1ccc(cc1)C(=O)N(C)CC(=O)Nc2cc(nn2c3ccc(cc3)Cl)C(C)(C)C

Chemical ID:

5883693

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)N(C)CC(=O)Nc2cc(nn2c3ccc(cc3)Cl)C(C)(C)C

InChi [?]:

InChI=1/C27H33ClN4O3/c1-6-7-16-35-22-14-8-19(9-15-22)26(34)31(5)18-25(33)29-24-17-23(27(2,3)4)30-32(24)21-12-10-20(28)11-13-21/h8-15,17H,6-7,16,18H2,1-5H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,33,34,35,15,2,3,8,10,27,29,26,30,7,11,4,21,16,9,28,25,6,22,20,17,12,32,31,19,23,14,24,18,13,5/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCOCCCCCCCONCCCONCCCNNCCCCCCClCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s14;s16;d17;s17;s19;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;s28;s22;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃ClN₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3482
Area:	777.088
Solvation:	-5.07901
Coulombic:	-51.9557

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.029
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.72
LogP (Chemaxon):	5.67

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