5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide

C22H21ClN6O2 — CID 18727771

IUPAC5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCC1
InChIInChI=1S/C22H21ClN6O2/c1-28-20(18(13-25-28)22(31)26-17-9-7-16(23)8-10-17)27-21(30)15-5-3-14(4-6-15)19(24)29-11-2-12-29/h3-10,13,24H,2,11-12H2,1H3,(H,26,31)(H,27,30)/b24-19-
InChIKeyXCJMNNIVWHVJSB-CLCOLTQESA-N
MW436.90 g/mol
LogP3.61
Rot. Bonds5

About 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide

5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 18727771) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID18727771
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCC1
InChIInChI=1S/C22H21ClN6O2/c1-28-20(18(13-25-28)22(31)26-17-9-7-16(23)8-10-17)27-21(30)15-5-3-14(4-6-15)19(24)29-11-2-12-29/h3-10,13,24H,2,11-12H2,1H3,(H,26,31)(H,27,30)/b24-19-
InChIKeyXCJMNNIVWHVJSB-CLCOLTQESA-N
XLogP3.61
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.61
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 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide (CID 18727771) is 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCC1.
What is the InChIKey of 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is XCJMNNIVWHVJSB-CLCOLTQESA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-28-20(18(13-25-28)22(31)26-17-9-7-16(23)8-10-17)27-21(30)15-5-3-14(4-6-15)19(24)29-11-2-12-29/h3-10,13,24H,2,11-12H2,1H3,(H,26,31)(H,27,30)/b24-19-.
What are the key properties of 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 18727771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).