N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide

C20H16N6O8 — CID 102174670

IUPACN-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H16N6O8/c1-32-16-6-11(7-17(33-2)18(16)34-3)20(27)23-19-12(9-21)10-22-24(19)14-5-4-13(25(28)29)8-15(14)26(30)31/h4-8,10H,1-3H3,(H,23,27)
InChIKeyKHSMIUDQDGMDHQ-UHFFFAOYSA-N
MW468.38 g/mol
LogP2.84
Rot. Bonds8

About N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide

N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide (PubChem CID 102174670) has the molecular formula C20H16N6O8 and a molecular weight of 468.38 g/mol. Its IUPAC name is N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide
PubChem CID102174670
Molecular FormulaC20H16N6O8
Molecular Weight468.38 g/mol
Exact Mass468.10
IUPAC NameN-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H16N6O8/c1-32-16-6-11(7-17(33-2)18(16)34-3)20(27)23-19-12(9-21)10-22-24(19)14-5-4-13(25(28)29)8-15(14)26(30)31/h4-8,10H,1-3H3,(H,23,27)
InChIKeyKHSMIUDQDGMDHQ-UHFFFAOYSA-N
XLogP2.84
TPSA184.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747463
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
CID 56945197
N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
CID 108737053
2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one
CID 4749953
N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]-3,4,5-trimethoxybenzamide
CID 23876209
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747322
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-4-nitrobenzamide
CID 79497143
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
CID 79497144
N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
CID 79496975
3,4,5-trimethoxy-N-(6-nitro-3-pyridinyl)benzamide
CID 51045015

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide (CID 102174670) is N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is KHSMIUDQDGMDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O8/c1-32-16-6-11(7-17(33-2)18(16)34-3)20(27)23-19-12(9-21)10-22-24(19)14-5-4-13(25(28)29)8-15(14)26(30)31/h4-8,10H,1-3H3,(H,23,27).
What are the key properties of N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide?
N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 468.38 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(2,4-dinitrophenyl)pyrazol-5-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 102174670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).