1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide

C16H16N6O3 — CID 19478448

IUPAC1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
SMILESCc1cccc(Cn2cc(NC(=O)c3c([N+](=O)[O-])cnn3C)cn2)c1
InChIInChI=1S/C16H16N6O3/c1-11-4-3-5-12(6-11)9-21-10-13(7-18-21)19-16(23)15-14(22(24)25)8-17-20(15)2/h3-8,10H,9H2,1-2H3,(H,19,23)
InChIKeyFGQFBJBRVCZZMR-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.13
Rot. Bonds5

About 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide

1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide (PubChem CID 19478448) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
PubChem CID19478448
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
SMILESCc1cccc(Cn2cc(NC(=O)c3c([N+](=O)[O-])cnn3C)cn2)c1
InChIInChI=1S/C16H16N6O3/c1-11-4-3-5-12(6-11)9-21-10-13(7-18-21)19-16(23)15-14(22(24)25)8-17-20(15)2/h3-8,10H,9H2,1-2H3,(H,19,23)
InChIKeyFGQFBJBRVCZZMR-UHFFFAOYSA-N
XLogP2.13
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511058
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
4-bromo-1-ethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476743
4-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475916
4-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-5-carboxamide
CID 19475123
1-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280821
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19529423
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480779

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide (CID 19478448) is 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide is Cc1cccc(Cn2cc(NC(=O)c3c([N+](=O)[O-])cnn3C)cn2)c1.
What is the InChIKey of 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide?
The InChIKey is FGQFBJBRVCZZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-11-4-3-5-12(6-11)9-21-10-13(7-18-21)19-16(23)15-14(22(24)25)8-17-20(15)2/h3-8,10H,9H2,1-2H3,(H,19,23).
What are the key properties of 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide?
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).