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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Related Compounds

4-methyl-6-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyridin-2-one
CID 126739421
6-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyridin-2-one
CID 126739517
(2S)-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049441
2-[5-Methyl-4-[4-(3,3,3-trifluoroprop-1-en-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049565
2-[4-Fluoro-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049570
2-[5-Methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049584
2-[5-Methyl-4-(4-propanoylpiperidine-1-carbonyl)pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049663
4-methyl-6-[3-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyridin-2-one
CID 126739448
6-methyl-4-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyrimidin-2-one
CID 126750647
N-cyclopentyl-1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 136035926
2-(4-(4-ethylpiperazine-1-carbonyl)-5-methyl-1H-py
CID 136245321
2-[4-(2,2-Difluoro-7-azaspiro[3.5]nonane-7-carbonyl)-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049023

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).