(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide

C16H18F2N4O — CID 155528352

IUPAC(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCn1ccc(-c2ccc(F)cc2)n1)N1CC[C@H](F)C1
InChIInChI=1S/C16H18F2N4O/c17-13-3-1-12(2-4-13)15-6-9-22(20-15)10-7-19-16(23)21-8-5-14(18)11-21/h1-4,6,9,14H,5,7-8,10-11H2,(H,19,23)/t14-/m0/s1
InChIKeyMXLRQASISRRBSG-AWEZNQCLSA-N
MW320.34 g/mol
LogP2.44
Rot. Bonds4

About (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide

(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 155528352) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
PubChem CID155528352
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCn1ccc(-c2ccc(F)cc2)n1)N1CC[C@H](F)C1
InChIInChI=1S/C16H18F2N4O/c17-13-3-1-12(2-4-13)15-6-9-22(20-15)10-7-19-16(23)21-8-5-14(18)11-21/h1-4,6,9,14H,5,7-8,10-11H2,(H,19,23)/t14-/m0/s1
InChIKeyMXLRQASISRRBSG-AWEZNQCLSA-N
XLogP2.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
1-[[3-Tert-butyl-1-(3,4-difluorophenyl)pyrazol-5-yl]methyl]-3-(1-methylindazol-4-yl)urea
CID 162671174
1-[3,5-di(pyrazol-1-yl)phenyl]-3-[3-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 44455847
1-(2,4-difluorophenyl)-3-[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl]urea
CID 44589665
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528
N-[2-(3-phenylpyrazol-1-yl)ethyl]piperidine-1-carboxamide
CID 118524339
N-[2-(3-phenylpyrazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 123583803
6-cyclopropyl-3-(2-oxo-4-phenylimidazolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151259440
6-cyclopropyl-3-(4-fluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151334752
6-cyclopropyl-3-(2,4-difluorophenyl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152001053
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309752

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide (CID 155528352) is (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide is O=C(NCCn1ccc(-c2ccc(F)cc2)n1)N1CC[C@H](F)C1.
What is the InChIKey of (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
The InChIKey is MXLRQASISRRBSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F2N4O/c17-13-3-1-12(2-4-13)15-6-9-22(20-15)10-7-19-16(23)21-8-5-14(18)11-21/h1-4,6,9,14H,5,7-8,10-11H2,(H,19,23)/t14-/m0/s1.
What are the key properties of (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide?
(3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 320.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 155528352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).