3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C18H22F3N5O — CID 126943653

IUPAC3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2cn[nH]c2C2CC2)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)15-7-16(27)26(11-22-15)9-12-3-5-25(6-4-12)10-14-8-23-24-17(14)13-1-2-13/h7-8,11-13H,1-6,9-10H2,(H,23,24)
InChIKeyPZXDZOSZOHNXPC-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.77
Rot. Bonds5

About 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943653) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943653
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2cn[nH]c2C2CC2)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)15-7-16(27)26(11-22-15)9-12-3-5-25(6-4-12)10-14-8-23-24-17(14)13-1-2-13/h7-8,11-13H,1-6,9-10H2,(H,23,24)
InChIKeyPZXDZOSZOHNXPC-UHFFFAOYSA-N
XLogP2.77
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943653) is 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(Cc2cn[nH]c2C2CC2)CC1.
What is the InChIKey of 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is PZXDZOSZOHNXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)15-7-16(27)26(11-22-15)9-12-3-5-25(6-4-12)10-14-8-23-24-17(14)13-1-2-13/h7-8,11-13H,1-6,9-10H2,(H,23,24).
What are the key properties of 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 381.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).