[5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol

C13H13ClF2N2O — CID 68683481

IUPAC[5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol
SMILESCCn1nc(CO)c(C)c1-c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C13H13ClF2N2O/c1-3-18-13(7(2)11(6-19)17-18)8-4-9(15)12(14)10(16)5-8/h4-5,19H,3,6H2,1-2H3
InChIKeyCCMZMQOPVDMJNQ-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.30
Rot. Bonds3

About [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol

[5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol (PubChem CID 68683481) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol
PubChem CID68683481
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name[5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol
SMILESCCn1nc(CO)c(C)c1-c1cc(F)c(Cl)c(F)c1
InChIInChI=1S/C13H13ClF2N2O/c1-3-18-13(7(2)11(6-19)17-18)8-4-9(15)12(14)10(16)5-8/h4-5,19H,3,6H2,1-2H3
InChIKeyCCMZMQOPVDMJNQ-UHFFFAOYSA-N
XLogP3.30
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol?
The IUPAC name of [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol (CID 68683481) is [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol.
What is the SMILES notation for [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol?
The canonical SMILES for [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol is CCn1nc(CO)c(C)c1-c1cc(F)c(Cl)c(F)c1.
What is the InChIKey of [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol?
The InChIKey is CCMZMQOPVDMJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c1-3-18-13(7(2)11(6-19)17-18)8-4-9(15)12(14)10(16)5-8/h4-5,19H,3,6H2,1-2H3.
What are the key properties of [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol?
[5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol has a molecular weight of 286.71 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3,5-difluorophenyl)-1-ethyl-4-methylpyrazol-3-yl]methanol is sourced from PubChem (CID 68683481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).