3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C18H22F3N5O — CID 126943647

IUPAC3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)16-8-17(27)26(11-22-16)9-12-4-6-25(7-5-12)10-15-13-2-1-3-14(13)23-24-15/h8,11-12H,1-7,9-10H2,(H,23,24)
InChIKeyISZJZMKZKDQBQS-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.39
Rot. Bonds4

About 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943647) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943647
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)16-8-17(27)26(11-22-16)9-12-4-6-25(7-5-12)10-15-13-2-1-3-14(13)23-24-15/h8,11-12H,1-7,9-10H2,(H,23,24)
InChIKeyISZJZMKZKDQBQS-UHFFFAOYSA-N
XLogP2.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-({1-[(4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943648
3-({1-[(3-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943653
3-({1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943654
3-{[1-({2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943775
3-{[1-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944066
6-(difluoromethyl)-3-({1-[(4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944067
3-({1-[(3-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126944072
6-(difluoromethyl)-3-({1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126944073
6-(difluoromethyl)-3-{[1-({2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126944188
5-Fluoro-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)pyrimidin-4-one
CID 167855554
2-{[1-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-2,3-dihydropyridazin-3-one
CID 171993966
5-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}methyl)piperazin-1-yl]-2-(2,2-difluoroethyl)-2,3-dihydropyridazin-3-one
CID 172881625

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943647) is 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2n[nH]c3c2CCC3)CC1.
What is the InChIKey of 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ISZJZMKZKDQBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)16-8-17(27)26(11-22-16)9-12-4-6-25(7-5-12)10-15-13-2-1-3-14(13)23-24-15/h8,11-12H,1-7,9-10H2,(H,23,24).
What are the key properties of 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 381.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).