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Chemical ID: 7159379

Chemical ID:

7159379

Name [?]:

3-(5-methyl-4-nitro-pyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

SMILES [?]:

Cc1c(cnn1CCC(=O)NCC2CCCO2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H18N4O4/c1-9-11(16(18)19)8-14-15(9)5-4-12(17)13-7-10-3-2-6-20-10/h8,10H,2-7H2,1H3,(H,13,17)

InChi Info:

AuxInfo=1/1/N:1,15,14,8,7,16,12,4,2,13,3,9,11,5,6,18,10,19,20,17/E:(18,19)/CRV:16.5/rA:20cCCCCNNCCCONCCCCCON+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s13s16;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈N₄O₄
All Atoms:	38
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	3.78203
Area:	495.416
Solvation:	-8.60336
Coulombic:	-44.5201

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	282.296
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.61
LogP (Chemaxon):	-0.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value