1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C12H13ClF2N4O — CID 166535069

IUPAC1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2nc(Cl)ncc2C(F)F)cn1
InChIInChI=1S/C12H13ClF2N4O/c1-12(2,20)6-19-5-7(3-17-19)9-8(10(14)15)4-16-11(13)18-9/h3-5,10,20H,6H2,1-2H3
InChIKeyWLXKINLVYRSEDZ-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.70
Rot. Bonds4

About 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 166535069) has the molecular formula C12H13ClF2N4O and a molecular weight of 302.71 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID166535069
Molecular FormulaC12H13ClF2N4O
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2nc(Cl)ncc2C(F)F)cn1
InChIInChI=1S/C12H13ClF2N4O/c1-12(2,20)6-19-5-7(3-17-19)9-8(10(14)15)4-16-11(13)18-9/h3-5,10,20H,6H2,1-2H3
InChIKeyWLXKINLVYRSEDZ-UHFFFAOYSA-N
XLogP2.70
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 166535069) is 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(-c2nc(Cl)ncc2C(F)F)cn1.
What is the InChIKey of 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is WLXKINLVYRSEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N4O/c1-12(2,20)6-19-5-7(3-17-19)9-8(10(14)15)4-16-11(13)18-9/h3-5,10,20H,6H2,1-2H3.
What are the key properties of 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 302.71 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 166535069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).