2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one

C19H16F4N4O — CID 137026511

IUPAC2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCC(c1ccc(C(F)(F)F)cc1F)n1cc(-c2cc(=O)[nH]c(C3CC3)n2)cn1
InChIInChI=1S/C19H16F4N4O/c1-10(14-5-4-13(6-15(14)20)19(21,22)23)27-9-12(8-24-27)16-7-17(28)26-18(25-16)11-2-3-11/h4-11H,2-3H2,1H3,(H,25,26,28)
InChIKeyKYUXDKGZBINSTJ-UHFFFAOYSA-N
MW392.36 g/mol
LogP4.28
Rot. Bonds4

About 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one

2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one (PubChem CID 137026511) has the molecular formula C19H16F4N4O and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
PubChem CID137026511
Molecular FormulaC19H16F4N4O
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCC(c1ccc(C(F)(F)F)cc1F)n1cc(-c2cc(=O)[nH]c(C3CC3)n2)cn1
InChIInChI=1S/C19H16F4N4O/c1-10(14-5-4-13(6-15(14)20)19(21,22)23)27-9-12(8-24-27)16-7-17(28)26-18(25-16)11-2-3-11/h4-11H,2-3H2,1H3,(H,25,26,28)
InChIKeyKYUXDKGZBINSTJ-UHFFFAOYSA-N
XLogP4.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10829487, Example I-172
CID 138751149
US9763922, Example 26
CID 138805947
6-(2,6-Difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 57432940
5-Methyl-6-(2,6-difluorophenyl)-1-(2-methylpropyl)-3-(1H-pyrazol-1-yl)-2(1H)-pyrazinone
CID 69069202
2-[5-cyclopropyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one
CID 71621109
2-[2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-propyl-1H-pyrimidin-6-one
CID 136037710
Sdccgsbi-0114462.P001
CID 136037691
2-{4-[(4-amino-1-piperidinyl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-4(3H)-pyrimidinone bis(trifluoroacetate)
CID 135966300
2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one
CID 135966367
2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98139290
5-methyl-2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3
CID 136030061
5-fluoro-2-[3-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-methylpyrimidin-4(3H)-one
CID 136046802

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one (CID 137026511) is 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one is CC(c1ccc(C(F)(F)F)cc1F)n1cc(-c2cc(=O)[nH]c(C3CC3)n2)cn1.
What is the InChIKey of 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The InChIKey is KYUXDKGZBINSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O/c1-10(14-5-4-13(6-15(14)20)19(21,22)23)27-9-12(8-24-27)16-7-17(28)26-18(25-16)11-2-3-11/h4-11H,2-3H2,1H3,(H,25,26,28).
What are the key properties of 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one has a molecular weight of 392.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).