1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide

C22H23N9O4 — CID 19264997

IUPAC1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1
InChIInChI=1S/C22H23N9O4/c1-4-29-19(8-10-23-29)22(33)25-17-7-5-6-16(12-17)24-21(32)18-9-11-28(27-18)13-30-15(3)20(31(34)35)14(2)26-30/h5-12H,4,13H2,1-3H3,(H,24,32)(H,25,33)
InChIKeyLXRWQYVVUQDJSD-UHFFFAOYSA-N
MW477.49 g/mol
LogP2.83
Rot. Bonds8

About 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide

1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide (PubChem CID 19264997) has the molecular formula C22H23N9O4 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
PubChem CID19264997
Molecular FormulaC22H23N9O4
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC Name1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1
InChIInChI=1S/C22H23N9O4/c1-4-29-19(8-10-23-29)22(33)25-17-7-5-6-16(12-17)24-21(32)18-9-11-28(27-18)13-30-15(3)20(31(34)35)14(2)26-30/h5-12H,4,13H2,1-3H3,(H,24,32)(H,25,33)
InChIKeyLXRWQYVVUQDJSD-UHFFFAOYSA-N
XLogP2.83
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264689
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480818
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-ethylphenyl)pyrazole-3-carboxamide
CID 19264817
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265051
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265053
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19262615
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264027
4-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19265048
2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
N-butyl-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265041
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide (CID 19264997) is 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide is CCn1nccc1C(=O)Nc1cccc(NC(=O)c2ccn(Cn3nc(C)c([N+](=O)[O-])c3C)n2)c1.
What is the InChIKey of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide?
The InChIKey is LXRWQYVVUQDJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O4/c1-4-29-19(8-10-23-29)22(33)25-17-7-5-6-16(12-17)24-21(32)18-9-11-28(27-18)13-30-15(3)20(31(34)35)14(2)26-30/h5-12H,4,13H2,1-3H3,(H,24,32)(H,25,33).
What are the key properties of 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide?
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19264997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).