4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole

C10H16F2N2 — CID 167631132

IUPAC4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole
SMILESCn1ncc(C(C)(C)C)c1C(C)(F)F
InChIInChI=1S/C10H16F2N2/c1-9(2,3)7-6-13-14(5)8(7)10(4,11)12/h6H,1-5H3
InChIKeyWCIFPXFWNQSKSB-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.83
Rot. Bonds1

About 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole

4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole (PubChem CID 167631132) has the molecular formula C10H16F2N2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole
PubChem CID167631132
Molecular FormulaC10H16F2N2
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole
SMILESCn1ncc(C(C)(C)C)c1C(C)(F)F
InChIInChI=1S/C10H16F2N2/c1-9(2,3)7-6-13-14(5)8(7)10(4,11)12/h6H,1-5H3
InChIKeyWCIFPXFWNQSKSB-UHFFFAOYSA-N
XLogP2.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole?
The IUPAC name of 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole (CID 167631132) is 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole.
What is the SMILES notation for 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole?
The canonical SMILES for 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole is Cn1ncc(C(C)(C)C)c1C(C)(F)F.
What is the InChIKey of 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole?
The InChIKey is WCIFPXFWNQSKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2/c1-9(2,3)7-6-13-14(5)8(7)10(4,11)12/h6H,1-5H3.
What are the key properties of 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole?
4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole has a molecular weight of 202.25 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(1,1-difluoroethyl)-1-methylpyrazole is sourced from PubChem (CID 167631132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).