(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide

C19H25ClN8O2 — CID 58017518

About (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide

(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 58017518) has the molecular formula C19H25ClN8O2 and a molecular weight of 432.92 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
• PubChem CID: 58017518
• Molecular Formula: C19H25ClN8O2
• Molecular Weight: 432.92 g/mol
• Exact Mass: 432.18
• IUPAC Name: (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide
• SMILES: CC(C)(C)C[C@@H](N)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C19H25ClN8O2/c1-19(2,3)9-14(21)18(30)28-16(6-7-24-28)17(29)22-10-12-8-13(20)4-5-15(12)27-11-23-25-26-27/h4-5,7-8,11,14,16H,6,9-10,21H2,1-3H3,(H,22,29)/t14-,16+/m1/s1
• InChIKey: YBCVWFLCGXHUJN-ZBFHGGJFSA-N
• XLogP: 1.28
• TPSA: 131.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.92
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide?

The IUPAC name of (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide (CID 58017518) is (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide?

The canonical SMILES for (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide is CC(C)(C)C[C@@H](N)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide?

The InChIKey is YBCVWFLCGXHUJN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H25ClN8O2/c1-19(2,3)9-14(21)18(30)28-16(6-7-24-28)17(29)22-10-12-8-13(20)4-5-15(12)27-11-23-25-26-27/h4-5,7-8,11,14,16H,6,9-10,21H2,1-3H3,(H,22,29)/t14-,16+/m1/s1.

What are the key properties of (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide?

(3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 432.92 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2R)-2-amino-4,4-dimethylpentanoyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 58017518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).