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

C20H22F3N5O2 — CID 137049565

IUPAC2-[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
SMILESC=C(C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1)C(F)(F)F
InChIInChI=1S/C20H22F3N5O2/c1-11(20(21,22)23)13-6-8-27(9-7-13)18(30)15-10-24-28(12(15)2)19-25-16-5-3-4-14(16)17(29)26-19/h10,13H,1,3-9H2,2H3,(H,25,26,29)
InChIKeyVEKAPGASAVHNMK-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.72
Rot. Bonds3

About 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

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 (PubChem CID 137049565) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137049565
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name2-[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
SMILESC=C(C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1)C(F)(F)F
InChIInChI=1S/C20H22F3N5O2/c1-11(20(21,22)23)13-6-8-27(9-7-13)18(30)15-10-24-28(12(15)2)19-25-16-5-3-4-14(16)17(29)26-19/h10,13H,1,3-9H2,2H3,(H,25,26,29)
InChIKeyVEKAPGASAVHNMK-UHFFFAOYSA-N
XLogP2.72
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
2-Ethyl-2-[1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049259
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-[4-(6,6-Dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049517
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
1-[1-[5-Methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049686
5-Methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 137129902

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VEKAPGASAVHNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-11(20(21,22)23)13-6-8-27(9-7-13)18(30)15-10-24-28(12(15)2)19-25-16-5-3-4-14(16)17(29)26-19/h10,13H,1,3-9H2,2H3,(H,25,26,29).
What are the key properties of 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?
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 has a molecular weight of 421.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137049565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).