2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

C21H22N6O2 — CID 18549495

IUPAC2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C21H22N6O2/c1-13-11-18(27(25-13)17-6-4-5-15(12-17)19(22)23)20(28)24-16-9-7-14(8-10-16)21(29)26(2)3/h4-12H,1-3H3,(H3,22,23)(H,24,28)
InChIKeyQKULPARRWGPSBA-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.42
Rot. Bonds5

About 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide

2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 18549495) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID18549495
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1
InChIInChI=1S/C21H22N6O2/c1-13-11-18(27(25-13)17-6-4-5-15(12-17)19(22)23)20(28)24-16-9-7-14(8-10-16)21(29)26(2)3/h4-12H,1-3H3,(H3,22,23)(H,24,28)
InChIKeyQKULPARRWGPSBA-UHFFFAOYSA-N
XLogP2.42
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 18549495) is 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is QKULPARRWGPSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13-11-18(27(25-13)17-6-4-5-15(12-17)19(22)23)20(28)24-16-9-7-14(8-10-16)21(29)26(2)3/h4-12H,1-3H3,(H3,22,23)(H,24,28).
What are the key properties of 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-N-[4-(dimethylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 18549495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).