4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole

C14H21ClF2N2O — CID 58901624

IUPAC4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole
SMILESCc1c(C(C)(C)C)c(C(F)(F)Cl)nn1C1CCCCO1
InChIInChI=1S/C14H21ClF2N2O/c1-9-11(13(2,3)4)12(14(15,16)17)18-19(9)10-7-5-6-8-20-10/h10H,5-8H2,1-4H3
InChIKeyLXGUHYJYPBHEPW-UHFFFAOYSA-N
MW306.78 g/mol
LogP4.48
Rot. Bonds2

About 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole

4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole (PubChem CID 58901624) has the molecular formula C14H21ClF2N2O and a molecular weight of 306.78 g/mol. Its IUPAC name is 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole
PubChem CID58901624
Molecular FormulaC14H21ClF2N2O
Molecular Weight306.78 g/mol
Exact Mass306.13
IUPAC Name4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole
SMILESCc1c(C(C)(C)C)c(C(F)(F)Cl)nn1C1CCCCO1
InChIInChI=1S/C14H21ClF2N2O/c1-9-11(13(2,3)4)12(14(15,16)17)18-19(9)10-7-5-6-8-20-10/h10H,5-8H2,1-4H3
InChIKeyLXGUHYJYPBHEPW-UHFFFAOYSA-N
XLogP4.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 57812992
CID 57812992
CID 57813036
CID 57813036
CID 70988458
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CID 71143397
CID 71143397
CID 71190457
CID 71190457
CID 89861413
CID 89861413
CID 89952439
CID 89952439
CID 140633266
CID 140633266
CID 142466592
CID 142466592
CID 54962137
CID 54962137
CID 62729467
CID 62729467
CID 62729835
CID 62729835

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole (CID 58901624) is 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole is Cc1c(C(C)(C)C)c(C(F)(F)Cl)nn1C1CCCCO1.
What is the InChIKey of 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole?
The InChIKey is LXGUHYJYPBHEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF2N2O/c1-9-11(13(2,3)4)12(14(15,16)17)18-19(9)10-7-5-6-8-20-10/h10H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole?
4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole has a molecular weight of 306.78 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[chloro(difluoro)methyl]-5-methyl-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 58901624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).