4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol

C16H12ClFN2O — CID 138381254

IUPAC4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol
SMILESOc1cc(F)c(-c2cnn(Cc3ccccc3)c2)cc1Cl
InChIInChI=1S/C16H12ClFN2O/c17-14-6-13(15(18)7-16(14)21)12-8-19-20(10-12)9-11-4-2-1-3-5-11/h1-8,10,21H,9H2
InChIKeyXAGAPQQXFIGIQK-UHFFFAOYSA-N
MW302.74 g/mol
LogP4.10
Rot. Bonds3

About 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol

4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol (PubChem CID 138381254) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol
PubChem CID138381254
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol
SMILESOc1cc(F)c(-c2cnn(Cc3ccccc3)c2)cc1Cl
InChIInChI=1S/C16H12ClFN2O/c17-14-6-13(15(18)7-16(14)21)12-8-19-20(10-12)9-11-4-2-1-3-5-11/h1-8,10,21H,9H2
InChIKeyXAGAPQQXFIGIQK-UHFFFAOYSA-N
XLogP4.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
4-(1-benzylpyrazol-4-yl)-6,7-dimethoxycinnoline
CID 11624384
3-(1-benzylpyrazol-4-yl)-5-chloro-1,2-oxazole
CID 131071463
2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338073
methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate
CID 68761823
[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 62770459
5-(1-benzylpyrazol-4-yl)-1-methyl-4-methylsulfonylpyridin-2-one
CID 140929105
1-benzyl-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012747
5-(1-benzylpyrazol-4-yl)-1-methyl-4-(1-methylpyrazol-4-yl)pyridin-2-one
CID 135355148
N-[(1-benzylpyrazol-4-yl)methyl]-2,4-difluoro-6-hydroxybenzamide
CID 86861715
2-[2-[2-(1-benzylpyrazol-4-yl)phenyl]-1-pyridin-2-ylethyl]pyridine
CID 91064991
[3-fluoro-4-[(4-phenylpyrazol-1-yl)methyl]phenyl]methanamine
CID 62770083

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol (CID 138381254) is 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol is Oc1cc(F)c(-c2cnn(Cc3ccccc3)c2)cc1Cl.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol?
The InChIKey is XAGAPQQXFIGIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c17-14-6-13(15(18)7-16(14)21)12-8-19-20(10-12)9-11-4-2-1-3-5-11/h1-8,10,21H,9H2.
What are the key properties of 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol?
4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol has a molecular weight of 302.74 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol is sourced from PubChem (CID 138381254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).