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

C16H20FN3O4 — CID 154700782

IUPAC(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid
SMILESN[C@H](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-QWHCGFSZSA-N
MW337.35 g/mol
LogP1.41
Rot. Bonds8

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

(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 154700782) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID154700782
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid
SMILESN[C@H](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-QWHCGFSZSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid (CID 154700782) is (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid is N[C@H](C[C@H]1CC(C(=O)O)=NN1c1ccc(CCCF)cc1)C(=O)O.
What is the InChIKey of (3S)-3-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is ZWTILPSLFKCBIA-QWHCGFSZSA-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-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid?
(3S)-3-[(2R)-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-[(2R)-2-amino-2-carboxyethyl]-2-[4-(3-fluoropropyl)phenyl]-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 154700782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).