2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one

C18H17F3N4O — CID 137026626

IUPAC2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(C(C)c3ccc(C(F)(F)F)cc3)nn2C)cc(=O)[nH]1
InChIInChI=1S/C18H17F3N4O/c1-10(12-4-6-13(7-5-12)18(19,20)21)14-8-16(25(3)24-14)15-9-17(26)23-11(2)22-15/h4-10H,1-3H3,(H,22,23,26)
InChIKeyXDIDWSPPNDHTPL-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.65
Rot. Bonds3

About 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one

2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one (PubChem CID 137026626) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one
PubChem CID137026626
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cc(C(C)c3ccc(C(F)(F)F)cc3)nn2C)cc(=O)[nH]1
InChIInChI=1S/C18H17F3N4O/c1-10(12-4-6-13(7-5-12)18(19,20)21)14-8-16(25(3)24-14)15-9-17(26)23-11(2)22-15/h4-10H,1-3H3,(H,22,23,26)
InChIKeyXDIDWSPPNDHTPL-UHFFFAOYSA-N
XLogP3.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one (CID 137026626) is 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one is Cc1nc(-c2cc(C(C)c3ccc(C(F)(F)F)cc3)nn2C)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one?
The InChIKey is XDIDWSPPNDHTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-10(12-4-6-13(7-5-12)18(19,20)21)14-8-16(25(3)24-14)15-9-17(26)23-11(2)22-15/h4-10H,1-3H3,(H,22,23,26).
What are the key properties of 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one?
2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one has a molecular weight of 362.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).