1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol

C9H13ClF2N2O — CID 80605106

IUPAC1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol
SMILESCC(C)c1nn(C)c(Cl)c1C(O)C(F)F
InChIInChI=1S/C9H13ClF2N2O/c1-4(2)6-5(7(15)9(11)12)8(10)14(3)13-6/h4,7,9,15H,1-3H3
InChIKeyCHAHGKNRVNLBDM-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.50
Rot. Bonds3

About 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol

1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol (PubChem CID 80605106) has the molecular formula C9H13ClF2N2O and a molecular weight of 238.67 g/mol. Its IUPAC name is 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol
PubChem CID80605106
Molecular FormulaC9H13ClF2N2O
Molecular Weight238.67 g/mol
Exact Mass238.07
IUPAC Name1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol
SMILESCC(C)c1nn(C)c(Cl)c1C(O)C(F)F
InChIInChI=1S/C9H13ClF2N2O/c1-4(2)6-5(7(15)9(11)12)8(10)14(3)13-6/h4,7,9,15H,1-3H3
InChIKeyCHAHGKNRVNLBDM-UHFFFAOYSA-N
XLogP2.50
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol?
The IUPAC name of 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol (CID 80605106) is 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol.
What is the SMILES notation for 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol?
The canonical SMILES for 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol is CC(C)c1nn(C)c(Cl)c1C(O)C(F)F.
What is the InChIKey of 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol?
The InChIKey is CHAHGKNRVNLBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2N2O/c1-4(2)6-5(7(15)9(11)12)8(10)14(3)13-6/h4,7,9,15H,1-3H3.
What are the key properties of 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol?
1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol has a molecular weight of 238.67 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)-2,2-difluoroethanol is sourced from PubChem (CID 80605106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).