(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O3 — CID 120950535

IUPAC(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(CCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C13H16F3N3O3/c1-18-5-8(4-17-18)2-3-11(20)19-6-9(12(21)22)10(7-19)13(14,15)16/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyZEMQCPYEVHNKTN-NXEZZACHSA-N
MW319.28 g/mol
LogP1.07
Rot. Bonds4

About (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950535) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950535
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(CCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C13H16F3N3O3/c1-18-5-8(4-17-18)2-3-11(20)19-6-9(12(21)22)10(7-19)13(14,15)16/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyZEMQCPYEVHNKTN-NXEZZACHSA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950535) is (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cc(CCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1.
What is the InChIKey of (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZEMQCPYEVHNKTN-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-18-5-8(4-17-18)2-3-11(20)19-6-9(12(21)22)10(7-19)13(14,15)16/h4-5,9-10H,2-3,6-7H2,1H3,(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).