N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

C21H21ClN6O2 — CID 18728024

IUPACN-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N(C)C
InChIInChI=1S/C21H21ClN6O2/c1-27(2)18(23)13-4-6-14(7-5-13)20(29)26-19-17(12-24-28(19)3)21(30)25-16-10-8-15(22)9-11-16/h4-12,23H,1-3H3,(H,25,30)(H,26,29)/b23-18-
InChIKeyBRDDBZQHMIPDPT-NKFKGCMQSA-N
MW424.89 g/mol
LogP3.47
Rot. Bonds5

About N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (PubChem CID 18728024) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
PubChem CID18728024
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC NameN-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N(C)C
InChIInChI=1S/C21H21ClN6O2/c1-27(2)18(23)13-4-6-14(7-5-13)20(29)26-19-17(12-24-28(19)3)21(30)25-16-10-8-15(22)9-11-16/h4-12,23H,1-3H3,(H,25,30)(H,26,29)/b23-18-
InChIKeyBRDDBZQHMIPDPT-NKFKGCMQSA-N
XLogP3.47
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.47
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'}

Analyze N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (CID 18728024) is N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N(C)C.
What is the InChIKey of N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The InChIKey is BRDDBZQHMIPDPT-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-27(2)18(23)13-4-6-14(7-5-13)20(29)26-19-17(12-24-28(19)3)21(30)25-16-10-8-15(22)9-11-16/h4-12,23H,1-3H3,(H,25,30)(H,26,29)/b23-18-.
What are the key properties of N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 18728024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).