4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide

C20H15Cl2N5O2 — CID 46945240

About 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide

4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide (PubChem CID 46945240) has the molecular formula C20H15Cl2N5O2 and a molecular weight of 428.28 g/mol. Its IUPAC name is 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide
• PubChem CID: 46945240
• Molecular Formula: C20H15Cl2N5O2
• Molecular Weight: 428.28 g/mol
• Exact Mass: 427.06
• IUPAC Name: 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide
• SMILES: NC(=O)n1cc(C2=NC(Cc3ccccc3Cl)C(=O)Nc3ccc(Cl)cc32)cn1
• InChI: InChI=1S/C20H15Cl2N5O2/c21-13-5-6-16-14(8-13)18(12-9-24-27(10-12)20(23)29)25-17(19(28)26-16)7-11-3-1-2-4-15(11)22/h1-6,8-10,17H,7H2,(H2,23,29)(H,26,28)
• InChIKey: ACCACNIYQSTMTH-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 102.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.28
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide?

The IUPAC name of 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide (CID 46945240) is 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide.

What is the SMILES notation for 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide?

The canonical SMILES for 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide is NC(=O)n1cc(C2=NC(Cc3ccccc3Cl)C(=O)Nc3ccc(Cl)cc32)cn1.

What is the InChIKey of 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide?

The InChIKey is ACCACNIYQSTMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O2/c21-13-5-6-16-14(8-13)18(12-9-24-27(10-12)20(23)29)25-17(19(28)26-16)7-11-3-1-2-4-15(11)22/h1-6,8-10,17H,7H2,(H2,23,29)(H,26,28).

What are the key properties of 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide?

4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide has a molecular weight of 428.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-chloro-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 46945240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).