1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

C18H19N7O4 — CID 19336772

IUPAC1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cnn(C)c2C(=O)NCc2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O4/c1-11-4-5-13(6-15(11)25(28)29)17(26)22-14-9-21-24(3)16(14)18(27)19-7-12-8-20-23(2)10-12/h4-6,8-10H,7H2,1-3H3,(H,19,27)(H,22,26)
InChIKeyKDEOYYUWEAFGGU-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.55
Rot. Bonds6

About 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide

1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (PubChem CID 19336772) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
PubChem CID19336772
Molecular FormulaC18H19N7O4
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccc(C(=O)Nc2cnn(C)c2C(=O)NCc2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O4/c1-11-4-5-13(6-15(11)25(28)29)17(26)22-14-9-21-24(3)16(14)18(27)19-7-12-8-20-23(2)10-12/h4-6,8-10H,7H2,1-3H3,(H,19,27)(H,22,26)
InChIKeyKDEOYYUWEAFGGU-UHFFFAOYSA-N
XLogP1.55
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19336553
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336915
2-[4-[[1-methyl-5-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500749
4-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19475210
4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19516421
1-methyl-4-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19524452
4-[(2-iodobenzoyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336742
4-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19276987
4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336835
4-[(4-chlorophenyl)carbamoylamino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19449703
7-(difluoromethyl)-5-methyl-N-[1-methyl-5-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447129
4-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19336789

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide (CID 19336772) is 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is Cc1ccc(C(=O)Nc2cnn(C)c2C(=O)NCc2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is KDEOYYUWEAFGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4/c1-11-4-5-13(6-15(11)25(28)29)17(26)22-14-9-21-24(3)16(14)18(27)19-7-12-8-20-23(2)10-12/h4-6,8-10H,7H2,1-3H3,(H,19,27)(H,22,26).
What are the key properties of 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide?
1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methyl-3-nitrobenzoyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19336772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).