5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide

C19H17ClN6O2 — CID 18727769

IUPAC5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1
InChIInChI=1S/C19H17ClN6O2/c1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27)
InChIKeyVBRYYBKHWJTAJG-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.86
Rot. Bonds5

About 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide

5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 18727769) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID18727769
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1
InChIInChI=1S/C19H17ClN6O2/c1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27)
InChIKeyVBRYYBKHWJTAJG-UHFFFAOYSA-N
XLogP2.86
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.86
H-Bond Donors ≤ 54
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 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide (CID 18727769) is 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide is [H]/N=C(\N)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1.
What is the InChIKey of 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is VBRYYBKHWJTAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-26-17(25-18(27)12-4-2-11(3-5-12)16(21)22)15(10-23-26)19(28)24-14-8-6-13(20)7-9-14/h2-10H,1H3,(H3,21,22)(H,24,28)(H,25,27).
What are the key properties of 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carbamimidoylbenzoyl)amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 18727769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).