5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one

C16H17ClF3N5O2 — CID 137049074

IUPAC5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)[nH]c(=O)c1Cl
InChIInChI=1S/C16H17ClF3N5O2/c1-8-12(17)13(26)23-15(22-8)25-9(2)11(7-21-25)14(27)24-5-3-10(4-6-24)16(18,19)20/h7,10H,3-6H2,1-2H3,(H,22,23,26)
InChIKeyVJXBZYQNBJSTAF-UHFFFAOYSA-N
MW403.79 g/mol
LogP2.64
Rot. Bonds2

About 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one

5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 137049074) has the molecular formula C16H17ClF3N5O2 and a molecular weight of 403.79 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID137049074
Molecular FormulaC16H17ClF3N5O2
Molecular Weight403.79 g/mol
Exact Mass403.10
IUPAC Name5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)[nH]c(=O)c1Cl
InChIInChI=1S/C16H17ClF3N5O2/c1-8-12(17)13(26)23-15(22-8)25-9(2)11(7-21-25)14(27)24-5-3-10(4-6-24)16(18,19)20/h7,10H,3-6H2,1-2H3,(H,22,23,26)
InChIKeyVJXBZYQNBJSTAF-UHFFFAOYSA-N
XLogP2.64
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 137049074) is 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one is Cc1nc(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is VJXBZYQNBJSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2/c1-8-12(17)13(26)23-15(22-8)25-9(2)11(7-21-25)14(27)24-5-3-10(4-6-24)16(18,19)20/h7,10H,3-6H2,1-2H3,(H,22,23,26).
What are the key properties of 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 403.79 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).