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Chemical ID: 5987818

CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3cccc(c3)OC

Chemical ID:

5987818

Name [?]:

5-(3-methoxyphenyl)-2-(4-nitrophenyl)-N-sec-butyl-pyrazole-3-carboxamide

SMILES [?]:

CCC(C)NC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3cccc(c3)OC

InChi [?]:

InChI=1/C21H22N4O4/c1-4-14(2)22-21(26)20-13-19(15-6-5-7-18(12-15)29-3)23-24(20)16-8-10-17(11-9-16)25(27)28/h5-14H,4H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,4,29,2,24,23,25,14,18,15,17,27,9,3,22,13,16,26,10,8,6,5,11,12,19,7,20,21,28/E:(8,9)(10,11)(27,28)/CRV:25.5/rA:29cCCCCNCOCCCNNCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s10;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	6.77115
Area:	631.03
Solvation:	-9.0046
Coulombic:	-47.0074

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	394.424
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.36
LogP (Chemaxon):	3.67

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value