(3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid

C16H20FN3O4 — CID 166708820

IUPAC(3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid
SMILESNC(C[C@H]1CC(C(=O)O)=NN1c1ccc(CCCF)cc1)C(=O)O
InChIInChI=1S/C16H20FN3O4/c17-7-1-2-10-3-5-11(6-4-10)20-12(8-13(18)15(21)22)9-14(19-20)16(23)24/h3-6,12-13H,1-2,7-9,18H2,(H,21,22)(H,23,24)/t12-,13?/m0/s1
InChIKeyZWTILPSLFKCBIA-UEWDXFNNSA-N
MW337.35 g/mol
LogP1.41
Rot. Bonds8

About (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid

(3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 166708820) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID166708820
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid
SMILESNC(C[C@H]1CC(C(=O)O)=NN1c1ccc(CCCF)cc1)C(=O)O
InChIInChI=1S/C16H20FN3O4/c17-7-1-2-10-3-5-11(6-4-10)20-12(8-13(18)15(21)22)9-14(19-20)16(23)24/h3-6,12-13H,1-2,7-9,18H2,(H,21,22)(H,23,24)/t12-,13?/m0/s1
InChIKeyZWTILPSLFKCBIA-UEWDXFNNSA-N
XLogP1.41
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-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)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid (CID 166708820) is (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid is NC(C[C@H]1CC(C(=O)O)=NN1c1ccc(CCCF)cc1)C(=O)O.
What is the InChIKey of (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is ZWTILPSLFKCBIA-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H20FN3O4/c17-7-1-2-10-3-5-11(6-4-10)20-12(8-13(18)15(21)22)9-14(19-20)16(23)24/h3-6,12-13H,1-2,7-9,18H2,(H,21,22)(H,23,24)/t12-,13?/m0/s1.
What are the key properties of (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
(3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-amino-2-carboxyethyl)-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 166708820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).