2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C19H23F4N5O — CID 137128283

IUPAC2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(N2CCC(CF)CC2)C(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C19H23F4N5O/c1-11-14(16(19(21,22)23)27-7-5-12(9-20)6-8-27)10-24-28(11)18-25-15-4-2-3-13(15)17(29)26-18/h10,12,16H,2-9H2,1H3,(H,25,26,29)
InChIKeyMJJHJUZUBUHNLM-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.04
Rot. Bonds4

About 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 137128283) has the molecular formula C19H23F4N5O and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID137128283
Molecular FormulaC19H23F4N5O
Molecular Weight413.42 g/mol
Exact Mass413.18
IUPAC Name2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1c(C(N2CCC(CF)CC2)C(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C19H23F4N5O/c1-11-14(16(19(21,22)23)27-7-5-12(9-20)6-8-27)10-24-28(11)18-25-15-4-2-3-13(15)17(29)26-18/h10,12,16H,2-9H2,1H3,(H,25,26,29)
InChIKeyMJJHJUZUBUHNLM-UHFFFAOYSA-N
XLogP3.04
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 137128283) is 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cc1c(C(N2CCC(CF)CC2)C(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is MJJHJUZUBUHNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N5O/c1-11-14(16(19(21,22)23)27-7-5-12(9-20)6-8-27)10-24-28(11)18-25-15-4-2-3-13(15)17(29)26-18/h10,12,16H,2-9H2,1H3,(H,25,26,29).
What are the key properties of 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 413.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[2,2,2-trifluoro-1-[4-(fluoromethyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 137128283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).