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

C26H29ClN6O3 — CID 59756428

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

(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756428) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 59756428
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: CCN(C)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C26H29ClN6O3/c1-4-30(3)24(34)15-28-26(36)31-17-19-8-5-6-9-23(19)32(16-18(31)2)25(35)21-11-10-20(14-22(21)27)33-13-7-12-29-33/h5-14,18H,4,15-17H2,1-3H3,(H,28,36)/t18-/m1/s1
• InChIKey: UMXKIOGSJWKULF-GOSISDBHSA-N
• XLogP: 3.56
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.56
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-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756428) is (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCN(C)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-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is UMXKIOGSJWKULF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-4-30(3)24(34)15-28-26(36)31-17-19-8-5-6-9-23(19)32(16-18(31)2)25(35)21-11-10-20(14-22(21)27)33-13-7-12-29-33/h5-14,18H,4,15-17H2,1-3H3,(H,28,36)/t18-/m1/s1.

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

(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 3.56, 5 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-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).