(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid

C13H13N3O3S — CID 97284605

IUPAC(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@@H]3C(=O)O)n[nH]2)s1
InChIInChI=1S/C13H13N3O3S/c1-7-2-3-11(20-7)8-6-9(15-14-8)12(17)16-5-4-10(16)13(18)19/h2-3,6,10H,4-5H2,1H3,(H,14,15)(H,18,19)/t10-/m1/s1
InChIKeyLANQYNCJLSEBRA-SNVBAGLBSA-N
MW291.33 g/mol
LogP1.75
Rot. Bonds3

About (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid

(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid (PubChem CID 97284605) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
PubChem CID97284605
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@@H]3C(=O)O)n[nH]2)s1
InChIInChI=1S/C13H13N3O3S/c1-7-2-3-11(20-7)8-6-9(15-14-8)12(17)16-5-4-10(16)13(18)19/h2-3,6,10H,4-5H2,1H3,(H,14,15)(H,18,19)/t10-/m1/s1
InChIKeyLANQYNCJLSEBRA-SNVBAGLBSA-N
XLogP1.75
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid (CID 97284605) is (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid is Cc1ccc(-c2cc(C(=O)N3CC[C@@H]3C(=O)O)n[nH]2)s1.
What is the InChIKey of (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is LANQYNCJLSEBRA-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-2-3-11(20-7)8-6-9(15-14-8)12(17)16-5-4-10(16)13(18)19/h2-3,6,10H,4-5H2,1H3,(H,14,15)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid?
(2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 97284605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).