3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

C16H16N6O4 — CID 19511058

IUPAC3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cnn(Cc3cccc(C)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O4/c1-10-4-3-5-11(6-10)8-21-9-12(7-17-21)18-15(23)13-14(22(24)25)16(26-2)20-19-13/h3-7,9H,8H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyHLYKIMTVZRUPIH-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.13
Rot. Bonds6

About 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511058) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511058
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cnn(Cc3cccc(C)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O4/c1-10-4-3-5-11(6-10)8-21-9-12(7-17-21)18-15(23)13-14(22(24)25)16(26-2)20-19-13/h3-7,9H,8H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyHLYKIMTVZRUPIH-UHFFFAOYSA-N
XLogP2.13
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511180
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511020
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511164
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
4-iodo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19479936
3-methoxy-N-(3-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19510934
4,5-dibromo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 19508563
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19511058) is 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)Nc2cnn(Cc3cccc(C)c3)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is HLYKIMTVZRUPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-10-4-3-5-11(6-10)8-21-9-12(7-17-21)18-15(23)13-14(22(24)25)16(26-2)20-19-13/h3-7,9H,8H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 356.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).