2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

C19H15ClFN3O — CID 57400048

IUPAC2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3O/c1-11-18(19(25)13-3-6-15(21)7-4-13)12(2)24(23-11)16-8-5-14(10-22)17(20)9-16/h3-9,19,25H,1-2H3
InChIKeyBXNHDJGRDAQOBY-UHFFFAOYSA-N
MW355.80 g/mol
LogP4.24
Rot. Bonds3

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

2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 57400048) has the molecular formula C19H15ClFN3O and a molecular weight of 355.80 g/mol. Its IUPAC name is 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID57400048
Molecular FormulaC19H15ClFN3O
Molecular Weight355.80 g/mol
Exact Mass355.09
IUPAC Name2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1
InChIInChI=1S/C19H15ClFN3O/c1-11-18(19(25)13-3-6-15(21)7-4-13)12(2)24(23-11)16-8-5-14(10-22)17(20)9-16/h3-9,19,25H,1-2H3
InChIKeyBXNHDJGRDAQOBY-UHFFFAOYSA-N
XLogP4.24
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 57400048) is 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is BXNHDJGRDAQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O/c1-11-18(19(25)13-3-6-15(21)7-4-13)12(2)24(23-11)16-8-5-14(10-22)17(20)9-16/h3-9,19,25H,1-2H3.
What are the key properties of 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 355.80 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 57400048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).