5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile

C8H8ClF2N3 — CID 63788100

IUPAC5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C8H8ClF2N3/c1-4(2)14-7(9)5(3-12)6(13-14)8(10)11/h4,8H,1-2H3
InChIKeySLMJLUVANWEIJS-UHFFFAOYSA-N
MW219.62 g/mol
LogP2.93
Rot. Bonds2

About 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile

5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 63788100) has the molecular formula C8H8ClF2N3 and a molecular weight of 219.62 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile
PubChem CID63788100
Molecular FormulaC8H8ClF2N3
Molecular Weight219.62 g/mol
Exact Mass219.04
IUPAC Name5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C8H8ClF2N3/c1-4(2)14-7(9)5(3-12)6(13-14)8(10)11/h4,8H,1-2H3
InChIKeySLMJLUVANWEIJS-UHFFFAOYSA-N
XLogP2.93
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile (CID 63788100) is 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile is CC(C)n1nc(C(F)F)c(C#N)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is SLMJLUVANWEIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2N3/c1-4(2)14-7(9)5(3-12)6(13-14)8(10)11/h4,8H,1-2H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 219.62 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 63788100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).