3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid

C16H17F2N3O3 — CID 154869379

IUPAC3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCN(C(=O)c1cc(C(=O)O)[nH]n1)[C@@H](C)Cc1ccc(F)cc1F
InChIInChI=1S/C16H17F2N3O3/c1-3-21(15(22)13-8-14(16(23)24)20-19-13)9(2)6-10-4-5-11(17)7-12(10)18/h4-5,7-9H,3,6H2,1-2H3,(H,19,20)(H,23,24)/t9-/m0/s1
InChIKeyFLBDKKRXJIGRSR-VIFPVBQESA-N
MW337.33 g/mol
LogP2.48
Rot. Bonds6

About 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid

3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 154869379) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid
PubChem CID154869379
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid
SMILESCCN(C(=O)c1cc(C(=O)O)[nH]n1)[C@@H](C)Cc1ccc(F)cc1F
InChIInChI=1S/C16H17F2N3O3/c1-3-21(15(22)13-8-14(16(23)24)20-19-13)9(2)6-10-4-5-11(17)7-12(10)18/h4-5,7-9H,3,6H2,1-2H3,(H,19,20)(H,23,24)/t9-/m0/s1
InChIKeyFLBDKKRXJIGRSR-VIFPVBQESA-N
XLogP2.48
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-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 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid (CID 154869379) is 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid is CCN(C(=O)c1cc(C(=O)O)[nH]n1)[C@@H](C)Cc1ccc(F)cc1F.
What is the InChIKey of 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is FLBDKKRXJIGRSR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-3-21(15(22)13-8-14(16(23)24)20-19-13)9(2)6-10-4-5-11(17)7-12(10)18/h4-5,7-9H,3,6H2,1-2H3,(H,19,20)(H,23,24)/t9-/m0/s1.
What are the key properties of 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid?
3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 337.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-(2,4-difluorophenyl)propan-2-yl]-ethylcarbamoyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 154869379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).