2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C17H18F3N5O2 — CID 137129857

IUPAC2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)11-4-6-24(7-5-11)15(27)10-8-21-25(9-10)16-22-13-3-1-2-12(13)14(26)23-16/h8-9,11H,1-7H2,(H,22,23,26)
InChIKeyULVNMFIYXMOBQH-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.86
Rot. Bonds2

About 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 137129857) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID137129857
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)11-4-6-24(7-5-11)15(27)10-8-21-25(9-10)16-22-13-3-1-2-12(13)14(26)23-16/h8-9,11H,1-7H2,(H,22,23,26)
InChIKeyULVNMFIYXMOBQH-UHFFFAOYSA-N
XLogP1.86
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Ethyl-1-[1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049297
(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-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]butanenitrile
CID 137049660
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-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-1H-pyridin-2-one
CID 126739515
US10118930, Example 101
CID 137018280
US10118930, Example 103
CID 137018571
US10118930, Example 326
CID 137018650
US10118930, Example 362
CID 137018668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 137129857) is 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is ULVNMFIYXMOBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)11-4-6-24(7-5-11)15(27)10-8-21-25(9-10)16-22-13-3-1-2-12(13)14(26)23-16/h8-9,11H,1-7H2,(H,22,23,26).
What are the key properties of 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 381.36 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137129857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).