4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

C18H16F4N4O2 — CID 137295935

IUPAC4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(CCO)c3ccc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C18H16F4N4O2/c1-10-24-15(7-17(28)25-10)11-8-23-26(9-11)16(4-5-27)13-3-2-12(6-14(13)19)18(20,21)22/h2-3,6-9,16,27H,4-5H2,1H3,(H,24,25,28)
InChIKeyOONDLTBCLANSLQ-UHFFFAOYSA-N
MW396.34 g/mol
LogP3.07
Rot. Bonds5

About 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137295935) has the molecular formula C18H16F4N4O2 and a molecular weight of 396.34 g/mol. Its IUPAC name is 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137295935
Molecular FormulaC18H16F4N4O2
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(CCO)c3ccc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C18H16F4N4O2/c1-10-24-15(7-17(28)25-10)11-8-23-26(9-11)16(4-5-27)13-3-2-12(6-14(13)19)18(20,21)22/h2-3,6-9,16,27H,4-5H2,1H3,(H,24,25,28)
InChIKeyOONDLTBCLANSLQ-UHFFFAOYSA-N
XLogP3.07
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-{[(3R)-3-hydroxypiperidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one
CID 135987087
5-methyl-2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3
CID 136030061
5-fluoro-4-methyl-2-[4-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-1H-pyrimidin-6-one
CID 136068295
5-methyl-2-(4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 136187847
2-[1-[1-[4-(Trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrido[1,2-a]pyrimidin-4-one
CID 134282728
2-(4-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)pyrimid
CID 135966393
6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136983034
4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026500
2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
CID 137026511
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026512
4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026514
4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026519

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137295935) is 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn(C(CCO)c3ccc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OONDLTBCLANSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O2/c1-10-24-15(7-17(28)25-10)11-8-23-26(9-11)16(4-5-27)13-3-2-12(6-14(13)19)18(20,21)22/h2-3,6-9,16,27H,4-5H2,1H3,(H,24,25,28).
What are the key properties of 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 396.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137295935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).