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

C17H20N6O2 — CID 118506018

IUPAC(2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H20N6O2/c1-10(2)15(17(24)25)14(16-20-22-23-21-16)7-11-3-5-12(6-4-11)13-8-18-19-9-13/h3-6,8-10,14-15H,7H2,1-2H3,(H,18,19)(H,24,25)(H,20,21,22,23)/t14-,15-/m0/s1
InChIKeyWMQBIKZTRJJFQT-GJZGRUSLSA-N
MW340.39 g/mol
LogP2.27
Rot. Bonds7

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

(2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 118506018) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
PubChem CID118506018
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H20N6O2/c1-10(2)15(17(24)25)14(16-20-22-23-21-16)7-11-3-5-12(6-4-11)13-8-18-19-9-13/h3-6,8-10,14-15H,7H2,1-2H3,(H,18,19)(H,24,25)(H,20,21,22,23)/t14-,15-/m0/s1
InChIKeyWMQBIKZTRJJFQT-GJZGRUSLSA-N
XLogP2.27
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid (CID 118506018) is (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid is CC(C)[C@H](C(=O)O)[C@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is WMQBIKZTRJJFQT-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10(2)15(17(24)25)14(16-20-22-23-21-16)7-11-3-5-12(6-4-11)13-8-18-19-9-13/h3-6,8-10,14-15H,7H2,1-2H3,(H,18,19)(H,24,25)(H,20,21,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid?
(2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 340.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 118506018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).