5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C21H17F3N4O2 — CID 166747332

IUPAC5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1cc(OC2CCN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C2)ccc1F
InChIInChI=1S/C21H17F3N4O2/c22-15-7-13(8-16(23)10-15)20-3-5-26-28(20)21(29)27-6-4-18(12-27)30-17-1-2-19(24)14(9-17)11-25/h1-2,5,7-10,18,20H,3-4,6,12H2
InChIKeyNQXBXYINWVJKJZ-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.98
Rot. Bonds3

About 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile

5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 166747332) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID166747332
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1cc(OC2CCN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C2)ccc1F
InChIInChI=1S/C21H17F3N4O2/c22-15-7-13(8-16(23)10-15)20-3-5-26-28(20)21(29)27-6-4-18(12-27)30-17-1-2-19(24)14(9-17)11-25/h1-2,5,7-10,18,20H,3-4,6,12H2
InChIKeyNQXBXYINWVJKJZ-UHFFFAOYSA-N
XLogP3.98
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(4-hydroxyphenoxy)azetidin-1-yl]methanone
CID 166753324
6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-1H-pyridin-2-one
CID 166747249
[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl] methanesulfonate
CID 156785824
6-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxypyrimidine-4-carboxamide
CID 175152668
[3-(5-bromo-2-fluorophenoxy)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 166857503
[(3R)-3-(2-fluorophenoxy)pyrrolidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 156785746
6-[(3R)-1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxyimidazo[1,2-b]pyridazine-3-carboxamide
CID 156785810
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 166747364
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[(3,5-difluoro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 151475313
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 162385915
1-[4-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoropyrimidin-2-yl]pyrrole-2-carbonitrile
CID 174205945

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 166747332) is 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1cc(OC2CCN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)C2)ccc1F.
What is the InChIKey of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is NQXBXYINWVJKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c22-15-7-13(8-16(23)10-15)20-3-5-26-28(20)21(29)27-6-4-18(12-27)30-17-1-2-19(24)14(9-17)11-25/h1-2,5,7-10,18,20H,3-4,6,12H2.
What are the key properties of 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 414.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 166747332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).