(2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid

C19H22N6O2 — CID 118506144

IUPAC(2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)[C@@H](C1CCCC1)[C@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1
InChIInChI=1S/C19H22N6O2/c26-19(27)17(14-3-1-2-4-14)16(18-22-24-25-23-18)9-12-5-7-13(8-6-12)15-10-20-21-11-15/h5-8,10-11,14,16-17H,1-4,9H2,(H,20,21)(H,26,27)(H,22,23,24,25)/t16-,17-/m0/s1
InChIKeyZLMLCONRTPQTDQ-IRXDYDNUSA-N
MW366.43 g/mol
LogP2.81
Rot. Bonds7

About (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid

(2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 118506144) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID118506144
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
SMILESO=C(O)[C@@H](C1CCCC1)[C@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1
InChIInChI=1S/C19H22N6O2/c26-19(27)17(14-3-1-2-4-14)16(18-22-24-25-23-18)9-12-5-7-13(8-6-12)15-10-20-21-11-15/h5-8,10-11,14,16-17H,1-4,9H2,(H,20,21)(H,26,27)(H,22,23,24,25)/t16-,17-/m0/s1
InChIKeyZLMLCONRTPQTDQ-IRXDYDNUSA-N
XLogP2.81
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid (CID 118506144) is (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid is O=C(O)[C@@H](C1CCCC1)[C@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is ZLMLCONRTPQTDQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N6O2/c26-19(27)17(14-3-1-2-4-14)16(18-22-24-25-23-18)9-12-5-7-13(8-6-12)15-10-20-21-11-15/h5-8,10-11,14,16-17H,1-4,9H2,(H,20,21)(H,26,27)(H,22,23,24,25)/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
(2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 366.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-cyclopentyl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 118506144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).