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

C17H18N6O3 — CID 19400031

IUPAC1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(C)cc3)c2)n1
InChIInChI=1S/C17H18N6O3/c1-3-21-11-15(23(25)26)16(20-21)17(24)19-14-8-18-22(10-14)9-13-6-4-12(2)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,19,24)
InChIKeyCAASDGHRPUACIX-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.62
Rot. Bonds6

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

1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19400031) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
PubChem CID19400031
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(C)cc3)c2)n1
InChIInChI=1S/C17H18N6O3/c1-3-21-11-15(23(25)26)16(20-21)17(24)19-14-8-18-22(10-14)9-13-6-4-12(2)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,19,24)
InChIKeyCAASDGHRPUACIX-UHFFFAOYSA-N
XLogP2.62
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.62
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

4-bromo-1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19401719
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284480
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19400609
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19400019
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263192
4-chloro-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263530
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474193
N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 843698
1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 841663
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide (CID 19400031) is 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(C)cc3)c2)n1.
What is the InChIKey of 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is CAASDGHRPUACIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-3-21-11-15(23(25)26)16(20-21)17(24)19-14-8-18-22(10-14)9-13-6-4-12(2)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,19,24).
What are the key properties of 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19400031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).