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

C21H19ClN6O2 — CID 18727773

IUPAC5-[[4-(aziridine-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)N1CC1
InChIInChI=1S/C21H19ClN6O2/c1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28/h2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29)/b23-18-
InChIKeyZMARNRNXKGESED-NKFKGCMQSA-N
MW422.88 g/mol
LogP3.22
Rot. Bonds5

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

5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 18727773) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID18727773
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name5-[[4-(aziridine-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)N1CC1
InChIInChI=1S/C21H19ClN6O2/c1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28/h2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29)/b23-18-
InChIKeyZMARNRNXKGESED-NKFKGCMQSA-N
XLogP3.22
TPSA102.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.22
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide (CID 18727773) is 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(aziridine-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)N1CC1.
What is the InChIKey of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is ZMARNRNXKGESED-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-27-19(17(12-24-27)21(30)25-16-8-6-15(22)7-9-16)26-20(29)14-4-2-13(3-5-14)18(23)28-10-11-28/h2-9,12,23H,10-11H2,1H3,(H,25,30)(H,26,29)/b23-18-.
What are the key properties of 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide?
5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 18727773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).