propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate

C33H35ClN8O3 — CID 66757492

About propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate

propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate (PubChem CID 66757492) has the molecular formula C33H35ClN8O3 and a molecular weight of 627.15 g/mol. Its IUPAC name is propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
• PubChem CID: 66757492
• Molecular Formula: C33H35ClN8O3
• Molecular Weight: 627.15 g/mol
• Exact Mass: 626.25
• IUPAC Name: propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate
• SMILES: CCCc1cc(C(=O)NC(CC(=O)OC(C)C)Cc2ccccc2Cl)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C33H35ClN8O3/c1-4-9-25-18-30(33(44)36-24(17-31(43)45-21(2)3)16-23-10-5-8-13-28(23)34)39-42(25)20-22-14-15-29(35-19-22)26-11-6-7-12-27(26)32-37-40-41-38-32/h5-8,10-15,18-19,21,24H,4,9,16-17,20H2,1-3H3,(H,36,44)(H,37,38,40,41)
• InChIKey: MQHPMNUHNZYFFG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.15
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

The IUPAC name of propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate (CID 66757492) is propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate.

What is the SMILES notation for propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

The canonical SMILES for propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate is CCCc1cc(C(=O)NC(CC(=O)OC(C)C)Cc2ccccc2Cl)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

The InChIKey is MQHPMNUHNZYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O3/c1-4-9-25-18-30(33(44)36-24(17-31(43)45-21(2)3)16-23-10-5-8-13-28(23)34)39-42(25)20-22-14-15-29(35-19-22)26-11-6-7-12-27(26)32-37-40-41-38-32/h5-8,10-15,18-19,21,24H,4,9,16-17,20H2,1-3H3,(H,36,44)(H,37,38,40,41).

What are the key properties of propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate?

propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate has a molecular weight of 627.15 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(2-chlorophenyl)-3-[[5-propyl-1-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 66757492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).