1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide

C20H19N5O4 — CID 10668281

IUPAC1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N5O4/c1-3-24-18(20(27)21-14-9-5-4-6-10-14)17(13(2)23-24)22-19(26)15-11-7-8-12-16(15)25(28)29/h4-12H,3H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyBVHHHZZIVZAMET-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.62
Rot. Bonds6

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

1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide (PubChem CID 10668281) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide
PubChem CID10668281
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide
SMILESCCn1nc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccccc1
InChIInChI=1S/C20H19N5O4/c1-3-24-18(20(27)21-14-9-5-4-6-10-14)17(13(2)23-24)22-19(26)15-11-7-8-12-16(15)25(28)29/h4-12H,3H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyBVHHHZZIVZAMET-UHFFFAOYSA-N
XLogP3.62
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.62
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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
4-[(2-bromobenzoyl)amino]-1-ethyl-3-methylpyrazole-5-carboxamide
CID 75537904
3-deuterio-2-nitro-N-phenylbenzamide
CID 175816152
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
2-nitro-N-[4-(1-phenylethylamino)phenyl]benzamide
CID 55986151
N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)-2-nitrobenzamide
CID 122302915
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
2,3-dinitro-N-phenylbenzamide
CID 18931494

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide (CID 10668281) is 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide is CCn1nc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccccc1.
What is the InChIKey of 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide?
The InChIKey is BVHHHZZIVZAMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-3-24-18(20(27)21-14-9-5-4-6-10-14)17(13(2)23-24)22-19(26)15-11-7-8-12-16(15)25(28)29/h4-12H,3H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide?
1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-[(2-nitrobenzoyl)amino]-N-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 10668281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).