5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

C14H11ClF3N3 — CID 63788601

IUPAC5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C#N
InChIInChI=1S/C14H11ClF3N3/c1-8(2)12-11(7-19)13(15)21(20-12)10-5-3-4-9(6-10)14(16,17)18/h3-6,8H,1-2H3
InChIKeyNLEMIGCHGNRWJP-UHFFFAOYSA-N
MW313.71 g/mol
LogP4.54
Rot. Bonds2

About 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (PubChem CID 63788601) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
PubChem CID63788601
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
SMILESCC(C)c1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C#N
InChIInChI=1S/C14H11ClF3N3/c1-8(2)12-11(7-19)13(15)21(20-12)10-5-3-4-9(6-10)14(16,17)18/h3-6,8H,1-2H3
InChIKeyNLEMIGCHGNRWJP-UHFFFAOYSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile (CID 63788601) is 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is CC(C)c1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
The InChIKey is NLEMIGCHGNRWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3/c1-8(2)12-11(7-19)13(15)21(20-12)10-5-3-4-9(6-10)14(16,17)18/h3-6,8H,1-2H3.
What are the key properties of 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile?
5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile has a molecular weight of 313.71 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 63788601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).