2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol

C15H18ClFN2O — CID 123387208

IUPAC2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol
SMILESCCC(CO)n1nc(-c2ccc(F)c(Cl)c2)c(C)c1C
InChIInChI=1S/C15H18ClFN2O/c1-4-12(8-20)19-10(3)9(2)15(18-19)11-5-6-14(17)13(16)7-11/h5-7,12,20H,4,8H2,1-3H3
InChIKeyVMHIVFSKGFRCMJ-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.90
Rot. Bonds4

About 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol

2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol (PubChem CID 123387208) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol
PubChem CID123387208
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol
SMILESCCC(CO)n1nc(-c2ccc(F)c(Cl)c2)c(C)c1C
InChIInChI=1S/C15H18ClFN2O/c1-4-12(8-20)19-10(3)9(2)15(18-19)11-5-6-14(17)13(16)7-11/h5-7,12,20H,4,8H2,1-3H3
InChIKeyVMHIVFSKGFRCMJ-UHFFFAOYSA-N
XLogP3.90
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1,4-dimethylpyrazol-5-amine
CID 82875760
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
3-(3-chloro-4-fluorophenyl)-1-methylpyrazol-4-amine
CID 83217060
ethyl 5-bromo-4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylate
CID 70801639
4-(3-chloro-4-fluorophenyl)-5-fluoro-2-methyl-1,3-thiazole
CID 176575416
5-chloro-4-methyl-1-pentan-3-yl-3-phenylpyrazole
CID 113460245
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 82878332
6-(3-chloro-4-fluorophenyl)-4,5-dimethyl-N-propylpyridazin-3-amine
CID 115504536
[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]methanol
CID 172876857
4-bromo-3-(3-chloro-4-fluorophenyl)-1-(2,2-difluoroethyl)pyrazole
CID 134202483
5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
CID 83648852
3-(3-chloro-4-fluorophenyl)-5-(methoxymethoxy)-4-methylpyridazine
CID 174438769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol (CID 123387208) is 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol is CCC(CO)n1nc(-c2ccc(F)c(Cl)c2)c(C)c1C.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol?
The InChIKey is VMHIVFSKGFRCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c1-4-12(8-20)19-10(3)9(2)15(18-19)11-5-6-14(17)13(16)7-11/h5-7,12,20H,4,8H2,1-3H3.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol?
2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol has a molecular weight of 296.77 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)-4,5-dimethylpyrazol-1-yl]butan-1-ol is sourced from PubChem (CID 123387208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).