4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile

C15H9ClF4N4O — CID 67586807

IUPAC4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile
SMILESCC(C#N)Oc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1C#N
InChIInChI=1S/C15H9ClF4N4O/c1-7(5-21)25-11-4-9(10(17)3-8(11)6-22)13-12(16)14(15(18,19)20)24(2)23-13/h3-4,7H,1-2H3
InChIKeyBBVVUOMUKMLVBW-UHFFFAOYSA-N
MW372.71 g/mol
LogP4.06
Rot. Bonds3

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

4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile (PubChem CID 67586807) has the molecular formula C15H9ClF4N4O and a molecular weight of 372.71 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile
PubChem CID67586807
Molecular FormulaC15H9ClF4N4O
Molecular Weight372.71 g/mol
Exact Mass372.04
IUPAC Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile
SMILESCC(C#N)Oc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1C#N
InChIInChI=1S/C15H9ClF4N4O/c1-7(5-21)25-11-4-9(10(17)3-8(11)6-22)13-12(16)14(15(18,19)20)24(2)23-13/h3-4,7H,1-2H3
InChIKeyBBVVUOMUKMLVBW-UHFFFAOYSA-N
XLogP4.06
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.71
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile?
The IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile (CID 67586807) is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile?
The canonical SMILES for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile is CC(C#N)Oc1cc(-c2nn(C)c(C(F)(F)F)c2Cl)c(F)cc1C#N.
What is the InChIKey of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile?
The InChIKey is BBVVUOMUKMLVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N4O/c1-7(5-21)25-11-4-9(10(17)3-8(11)6-22)13-12(16)14(15(18,19)20)24(2)23-13/h3-4,7H,1-2H3.
What are the key properties of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile?
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile has a molecular weight of 372.71 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(1-cyanoethoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 67586807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).