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

C17H18N6O3 — CID 19284528

IUPAC1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H18N6O3/c1-11-4-6-13(7-5-11)10-22-9-8-14(19-22)18-17(24)15-16(23(25)26)12(2)21(3)20-15/h4-9H,10H2,1-3H3,(H,18,19,24)
InChIKeyMEYJVMOEUISZLZ-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.44
Rot. Bonds5

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

1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19284528) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
PubChem CID19284528
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1ccc(Cn2ccc(NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C17H18N6O3/c1-11-4-6-13(7-5-11)10-22-9-8-14(19-22)18-17(24)15-16(23(25)26)12(2)21(3)20-15/h4-9H,10H2,1-3H3,(H,18,19,24)
InChIKeyMEYJVMOEUISZLZ-UHFFFAOYSA-N
XLogP2.44
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.44
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

1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284480
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 993821
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266540
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19285133
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433
1,3,6-trimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 19588375
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19284488
2-hydrazinyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-oxoacetamide
CID 4774828
1,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19279717
4,5-dibromo-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19284580

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (CID 19284528) is 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is Cc1ccc(Cn2ccc(NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is MEYJVMOEUISZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-4-6-13(7-5-11)10-22-9-8-14(19-22)18-17(24)15-16(23(25)26)12(2)21(3)20-15/h4-9H,10H2,1-3H3,(H,18,19,24).
What are the key properties of 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19284528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).