(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C31H39ClN6O3 — CID 59756336

About (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756336) has the molecular formula C31H39ClN6O3 and a molecular weight of 579.15 g/mol. Its IUPAC name is (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 59756336
• Molecular Formula: C31H39ClN6O3
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.28
• IUPAC Name: (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: CCCCN(CCCC)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C31H39ClN6O3/c1-4-6-16-35(17-7-5-2)29(39)20-33-31(41)36-22-24-11-8-9-12-28(24)37(21-23(36)3)30(40)26-14-13-25(19-27(26)32)38-18-10-15-34-38/h8-15,18-19,23H,4-7,16-17,20-22H2,1-3H3,(H,33,41)/t23-/m1/s1
• InChIKey: GXJMOCDIOLDBCN-HSZRJFAPSA-N
• XLogP: 5.51
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756336) is (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCCCN(CCCC)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C.

What is the InChIKey of (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is GXJMOCDIOLDBCN-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39ClN6O3/c1-4-6-16-35(17-7-5-2)29(39)20-33-31(41)36-22-24-11-8-9-12-28(24)37(21-23(36)3)30(40)26-14-13-25(19-27(26)32)38-18-10-15-34-38/h8-15,18-19,23H,4-7,16-17,20-22H2,1-3H3,(H,33,41)/t23-/m1/s1.

What are the key properties of (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 579.15 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).