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Chemical ID: 5880744

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccccc3Cl)C(C)(C)C

Chemical ID:

5880744

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccccc3Cl)C(C)(C)C

InChi [?]:

InChI=1/C27H32ClN5O4/c1-17(2)15-31(26(35)19-12-11-18(3)22(13-19)33(36)37)16-25(34)29-24-14-23(27(4,5)6)30-32(24)21-10-8-7-9-20(21)28/h7-14,17H,15-16H2,1-6H3,(H,29,34)

InChi Info:

AuxInfo=1/1/N:16,17,1,35,36,37,30,29,31,28,3,4,6,23,14,18,15,2,5,32,27,7,24,22,19,11,34,33,21,25,13,26,8,20,12,9,10/E:(1,2)(4,5,6)(36,37)/CRV:33.5/rA:37nCCCCCCCN+OO-CONCCCCCCONCCCNNCCCCCCClCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;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:	C₂₇H₃₂ClN₅O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	9.74696
Area:	770.188
Solvation:	-9.50774
Coulombic:	-55.888

Bond Count [?]

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

Chemical Properties

Molecular Weight:	526.027
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.53
LogP (Chemaxon):	6.35

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