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

C18H23F2N5O — CID 126944072

IUPAC3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2cn[nH]c2C2CC2)CC1
InChIInChI=1S/C18H23F2N5O/c19-18(20)15-7-16(26)25(11-21-15)9-12-3-5-24(6-4-12)10-14-8-22-23-17(14)13-1-2-13/h7-8,11-13,18H,1-6,9-10H2,(H,22,23)
InChIKeySWPTYEXACRFPET-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.69
Rot. Bonds6

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

3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 126944072) has the molecular formula C18H23F2N5O and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID126944072
Molecular FormulaC18H23F2N5O
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC Name3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)F)ncn1CC1CCN(Cc2cn[nH]c2C2CC2)CC1
InChIInChI=1S/C18H23F2N5O/c19-18(20)15-7-16(26)25(11-21-15)9-12-3-5-24(6-4-12)10-14-8-22-23-17(14)13-1-2-13/h7-8,11-13,18H,1-6,9-10H2,(H,22,23)
InChIKeySWPTYEXACRFPET-UHFFFAOYSA-N
XLogP2.69
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.69
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-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one (CID 126944072) is 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one is O=c1cc(C(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-(difluoromethyl)pyrimidin-4-one?
The InChIKey is SWPTYEXACRFPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O/c19-18(20)15-7-16(26)25(11-21-15)9-12-3-5-24(6-4-12)10-14-8-22-23-17(14)13-1-2-13/h7-8,11-13,18H,1-6,9-10H2,(H,22,23).
What are the key properties of 3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one?
3-[[1-[(5-cyclopropyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 363.41 g/mol, XLogP of 2.69, 6 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-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126944072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).