(1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol

C18H16F3N3O — CID 94800566

IUPAC(1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol
SMILESO[C@H](CNCc1cn[nH]c1-c1ccc(F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F3N3O/c19-14-4-1-11(2-5-14)18-13(9-23-24-18)8-22-10-17(25)12-3-6-15(20)16(21)7-12/h1-7,9,17,22,25H,8,10H2,(H,23,24)/t17-/m1/s1
InChIKeyBIPKYDMGHSJNCR-QGZVFWFLSA-N
MW347.34 g/mol
LogP3.32
Rot. Bonds6

About (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol

(1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol (PubChem CID 94800566) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol
PubChem CID94800566
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name(1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol
SMILESO[C@H](CNCc1cn[nH]c1-c1ccc(F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F3N3O/c19-14-4-1-11(2-5-14)18-13(9-23-24-18)8-22-10-17(25)12-3-6-15(20)16(21)7-12/h1-7,9,17,22,25H,8,10H2,(H,23,24)/t17-/m1/s1
InChIKeyBIPKYDMGHSJNCR-QGZVFWFLSA-N
XLogP3.32
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol
CID 51089422
(1S)-1-(4-fluorophenyl)-2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]ethanol
CID 95135767
2-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]-1-(1-methylpyrazol-4-yl)ethanol
CID 167832284
5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
CID 111467905
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485108
2-(4-fluorophenyl)-3-[(5-thiophen-3-yl-1H-pyrazol-4-yl)methylamino]propan-1-ol
CID 166333608
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N-[[5-(3-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485264
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
N-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 23005780
5-(4-fluorophenyl)-N-(2-hydroxy-2-naphthalen-2-ylethyl)-1H-pyrazole-4-carboxamide
CID 166201296

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol?
The IUPAC name of (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol (CID 94800566) is (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol.
What is the SMILES notation for (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol?
The canonical SMILES for (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol is O[C@H](CNCc1cn[nH]c1-c1ccc(F)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol?
The InChIKey is BIPKYDMGHSJNCR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-14-4-1-11(2-5-14)18-13(9-23-24-18)8-22-10-17(25)12-3-6-15(20)16(21)7-12/h1-7,9,17,22,25H,8,10H2,(H,23,24)/t17-/m1/s1.
What are the key properties of (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol?
(1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol has a molecular weight of 347.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-difluorophenyl)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethanol is sourced from PubChem (CID 94800566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).