1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile

C9H10ClF2N3 — CID 63790023

IUPAC1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C9H10ClF2N3/c1-9(2,3)15-7(10)5(4-13)6(14-15)8(11)12/h8H,1-3H3
InChIKeyPSHQNUNKKYDGGF-UHFFFAOYSA-N
MW233.65 g/mol
LogP3.10
Rot. Bonds1

About 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile

1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 63790023) has the molecular formula C9H10ClF2N3 and a molecular weight of 233.65 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
PubChem CID63790023
Molecular FormulaC9H10ClF2N3
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Name1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(C(F)F)c(C#N)c1Cl
InChIInChI=1S/C9H10ClF2N3/c1-9(2,3)15-7(10)5(4-13)6(14-15)8(11)12/h8H,1-3H3
InChIKeyPSHQNUNKKYDGGF-UHFFFAOYSA-N
XLogP3.10
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile (CID 63790023) is 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is CC(C)(C)n1nc(C(F)F)c(C#N)c1Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is PSHQNUNKKYDGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF2N3/c1-9(2,3)15-7(10)5(4-13)6(14-15)8(11)12/h8H,1-3H3.
What are the key properties of 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile?
1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 233.65 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63790023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).