(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C15H13F2N3O3 — CID 124610704

IUPAC(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cn[nH]c2-c2c(F)cccc2F)C1
InChIInChI=1S/C15H13F2N3O3/c16-10-2-1-3-11(17)12(10)13-9(6-18-19-13)14(21)20-5-4-8(7-20)15(22)23/h1-3,6,8H,4-5,7H2,(H,18,19)(H,22,23)/t8-/m0/s1
InChIKeyMFUZIMGYPPVIQM-QMMMGPOBSA-N
MW321.28 g/mol
LogP1.90
Rot. Bonds3

About (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124610704) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124610704
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2cn[nH]c2-c2c(F)cccc2F)C1
InChIInChI=1S/C15H13F2N3O3/c16-10-2-1-3-11(17)12(10)13-9(6-18-19-13)14(21)20-5-4-8(7-20)15(22)23/h1-3,6,8H,4-5,7H2,(H,18,19)(H,22,23)/t8-/m0/s1
InChIKeyMFUZIMGYPPVIQM-QMMMGPOBSA-N
XLogP1.90
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 129466182
1-(5-pyridin-4-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354808
(3S)-1-(5-thiophen-2-yl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 126444333
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(4-aminopiperidin-1-yl)-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375415
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562475
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 79030002
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 124610704) is (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2cn[nH]c2-c2c(F)cccc2F)C1.
What is the InChIKey of (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MFUZIMGYPPVIQM-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c16-10-2-1-3-11(17)12(10)13-9(6-18-19-13)14(21)20-5-4-8(7-20)15(22)23/h1-3,6,8H,4-5,7H2,(H,18,19)(H,22,23)/t8-/m0/s1.
What are the key properties of (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 321.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124610704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).