4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile

C12H6ClF4N3O — CID 15376505

IUPAC4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCn1nc(-c2cc(O)c(C#N)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H6ClF4N3O/c1-20-11(12(15,16)17)9(13)10(19-20)6-3-8(21)5(4-18)2-7(6)14/h2-3,21H,1H3
InChIKeyDTVVTLZDBSVUHG-UHFFFAOYSA-N
MW319.65 g/mol
LogP3.48
Rot. Bonds1

About 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile

4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile (PubChem CID 15376505) has the molecular formula C12H6ClF4N3O and a molecular weight of 319.65 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
PubChem CID15376505
Molecular FormulaC12H6ClF4N3O
Molecular Weight319.65 g/mol
Exact Mass319.01
IUPAC Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
SMILESCn1nc(-c2cc(O)c(C#N)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H6ClF4N3O/c1-20-11(12(15,16)17)9(13)10(19-20)6-3-8(21)5(4-18)2-7(6)14/h2-3,21H,1H3
InChIKeyDTVVTLZDBSVUHG-UHFFFAOYSA-N
XLogP3.48
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.65
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10935025
CID 10935025
CID 11110185
CID 11110185
CID 11121024
CID 11121024
CID 18326234
CID 18326234
CID 18539800
CID 18539800
CID 18539807
CID 18539807
CID 18936032
CID 18936032
CID 21226464
CID 21226464
CID 54288017
CID 54288017
CID 67583675
CID 67583675
CID 67586807
CID 67586807
CID 67588025
CID 67588025

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
The IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile (CID 15376505) is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile.
What is the SMILES notation for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
The canonical SMILES for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile is Cn1nc(-c2cc(O)c(C#N)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
The InChIKey is DTVVTLZDBSVUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N3O/c1-20-11(12(15,16)17)9(13)10(19-20)6-3-8(21)5(4-18)2-7(6)14/h2-3,21H,1H3.
What are the key properties of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile?
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile has a molecular weight of 319.65 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile is sourced from PubChem (CID 15376505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).