(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride

C9H14ClN3O2 — CID 122163640

IUPAC(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.Cn1cc([C@@H]2CNC[C@H]2C(=O)O)cn1
InChIInChI=1S/C9H13N3O2.ClH/c1-12-5-6(2-11-12)7-3-10-4-8(7)9(13)14;/h2,5,7-8,10H,3-4H2,1H3,(H,13,14);1H/t7-,8+;/m0./s1
InChIKeyJOKSYTADTOKCDV-KZYPOYLOSA-N
MW231.68 g/mol
LogP0.23
Rot. Bonds2

About (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 122163640) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID122163640
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.Cn1cc([C@@H]2CNC[C@H]2C(=O)O)cn1
InChIInChI=1S/C9H13N3O2.ClH/c1-12-5-6(2-11-12)7-3-10-4-8(7)9(13)14;/h2,5,7-8,10H,3-4H2,1H3,(H,13,14);1H/t7-,8+;/m0./s1
InChIKeyJOKSYTADTOKCDV-KZYPOYLOSA-N
XLogP0.23
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 122163640) is (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.Cn1cc([C@@H]2CNC[C@H]2C(=O)O)cn1.
What is the InChIKey of (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is JOKSYTADTOKCDV-KZYPOYLOSA-N. The full InChI is InChI=1S/C9H13N3O2.ClH/c1-12-5-6(2-11-12)7-3-10-4-8(7)9(13)14;/h2,5,7-8,10H,3-4H2,1H3,(H,13,14);1H/t7-,8+;/m0./s1.
What are the key properties of (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 122163640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).