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

C9H13N3O2 — CID 122163641

IUPAC(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cc([C@@H]2CNC[C@H]2C(=O)O)cn1
InChIInChI=1S/C9H13N3O2/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)/t7-,8+/m0/s1
InChIKeyLNJOGHQJZLGGLE-JGVFFNPUSA-N
MW195.22 g/mol
LogP-0.19
Rot. Bonds2

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

(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122163641) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID122163641
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cc([C@@H]2CNC[C@H]2C(=O)O)cn1
InChIInChI=1S/C9H13N3O2/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)/t7-,8+/m0/s1
InChIKeyLNJOGHQJZLGGLE-JGVFFNPUSA-N
XLogP-0.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.19
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?
The IUPAC name of (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid (CID 122163641) is (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid is 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?
The InChIKey is LNJOGHQJZLGGLE-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13N3O2/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)/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of -0.19, 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 is sourced from PubChem (CID 122163641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).