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Chemical ID: 5880662

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

5880662

Name [?]:

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

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

InChI=1/C27H32ClN5O4/c1-6-7-14-31(26(35)19-13-12-18(2)22(15-19)33(36)37)17-25(34)29-24-16-23(27(3,4)5)30-32(24)21-11-9-8-10-20(21)28/h8-13,15-16H,6-7,14,17H2,1-5H3,(H,29,34)

InChi Info:

AuxInfo=1/1/N:1,37,23,24,25,2,3,18,17,19,16,30,29,4,33,11,6,31,28,20,15,32,12,10,7,26,22,21,9,13,5,14,34,8,27,35,36/E:(3,4,5)(36,37)/CRV:33.5/rA:37nCCCCNCCONCCCNNCCCCCCClCCCCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;s22;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂ClN₅O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3363
Area:	785.959
Solvation:	-9.31269
Coulombic:	-55.9173

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	526.027
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.8
LogP (Chemaxon):	6.34

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