1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol

C13H13ClF2N2O — CID 103028044

IUPAC1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H13ClF2N2O/c1-18-8(4-5-17-18)2-3-13(19)9-6-12(16)10(14)7-11(9)15/h4-7,13,19H,2-3H2,1H3
InChIKeySPLOJTSNGUQJPG-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.02
Rot. Bonds4

About 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol

1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol (PubChem CID 103028044) has the molecular formula C13H13ClF2N2O and a molecular weight of 286.71 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
PubChem CID103028044
Molecular FormulaC13H13ClF2N2O
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H13ClF2N2O/c1-18-8(4-5-17-18)2-3-13(19)9-6-12(16)10(14)7-11(9)15/h4-7,13,19H,2-3H2,1H3
InChIKeySPLOJTSNGUQJPG-UHFFFAOYSA-N
XLogP3.02
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol (CID 103028044) is 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol is Cn1nccc1CCC(O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The InChIKey is SPLOJTSNGUQJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O/c1-18-8(4-5-17-18)2-3-13(19)9-6-12(16)10(14)7-11(9)15/h4-7,13,19H,2-3H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol has a molecular weight of 286.71 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol is sourced from PubChem (CID 103028044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).