(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide

C16H17F3N4O — CID 155530638

IUPAC(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
SMILESO=C(NCCn1ccc(-c2ccc(F)c(F)c2)n1)N1CC[C@H](F)C1
InChIInChI=1S/C16H17F3N4O/c17-12-3-6-22(10-12)16(24)20-5-8-23-7-4-15(21-23)11-1-2-13(18)14(19)9-11/h1-2,4,7,9,12H,3,5-6,8,10H2,(H,20,24)/t12-/m0/s1
InChIKeySIHVBCCSPMCOSP-LBPRGKRZSA-N
MW338.33 g/mol
LogP2.58
Rot. Bonds4

About (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide

(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide (PubChem CID 155530638) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
PubChem CID155530638
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide
SMILESO=C(NCCn1ccc(-c2ccc(F)c(F)c2)n1)N1CC[C@H](F)C1
InChIInChI=1S/C16H17F3N4O/c17-12-3-6-22(10-12)16(24)20-5-8-23-7-4-15(21-23)11-1-2-13(18)14(19)9-11/h1-2,4,7,9,12H,3,5-6,8,10H2,(H,20,24)/t12-/m0/s1
InChIKeySIHVBCCSPMCOSP-LBPRGKRZSA-N
XLogP2.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.58
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
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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
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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
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide (CID 155530638) is (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide is O=C(NCCn1ccc(-c2ccc(F)c(F)c2)n1)N1CC[C@H](F)C1.
What is the InChIKey of (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?
The InChIKey is SIHVBCCSPMCOSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-12-3-6-22(10-12)16(24)20-5-8-23-7-4-15(21-23)11-1-2-13(18)14(19)9-11/h1-2,4,7,9,12H,3,5-6,8,10H2,(H,20,24)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide?
(3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide has a molecular weight of 338.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-3-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 155530638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).