1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide

C17H21N5O4 — CID 19341766

IUPAC1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCc1c(C(=O)Nc2cnn(C)c2C(=O)NCC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-10(2)8-18-17(24)15-13(9-19-21(15)4)20-16(23)12-6-5-7-14(11(12)3)22(25)26/h5-7,9-10H,8H2,1-4H3,(H,18,24)(H,20,23)
InChIKeyDHFBDIJSDLRLIG-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.27
Rot. Bonds6

About 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide

1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide (PubChem CID 19341766) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide
PubChem CID19341766
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCc1c(C(=O)Nc2cnn(C)c2C(=O)NCC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-10(2)8-18-17(24)15-13(9-19-21(15)4)20-16(23)12-6-5-7-14(11(12)3)22(25)26/h5-7,9-10H,8H2,1-4H3,(H,18,24)(H,20,23)
InChIKeyDHFBDIJSDLRLIG-UHFFFAOYSA-N
XLogP2.27
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-nitrobenzoyl)amino]pyrazole-5-carboxamide
CID 19411125
1-methyl-N-(2-methylpropyl)-4-[[5-[(2-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
CID 17024108
4-[[2-(difluoromethoxy)benzoyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341835
4-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341836
4-[(2,4-dichlorobenzoyl)amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19342029
1-methyl-N-(2-methylpropyl)-4-(2-oxopropanoylamino)pyrazole-5-carboxamide
CID 19341993
4-(2-ethylbutanoylamino)-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341757
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
propan-2-yl 4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 17358306

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide (CID 19341766) is 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide is Cc1c(C(=O)Nc2cnn(C)c2C(=O)NCC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide?
The InChIKey is DHFBDIJSDLRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-10(2)8-18-17(24)15-13(9-19-21(15)4)20-16(23)12-6-5-7-14(11(12)3)22(25)26/h5-7,9-10H,8H2,1-4H3,(H,18,24)(H,20,23).
What are the key properties of 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide?
1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methyl-3-nitrobenzoyl)amino]-N-(2-methylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19341766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).