1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole

C9H13ClF2N2 — CID 153449685

IUPAC1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
SMILESCc1nn(C(C)(C)C)c(Cl)c1C(F)F
InChIInChI=1S/C9H13ClF2N2/c1-5-6(8(11)12)7(10)14(13-5)9(2,3)4/h8H,1-4H3
InChIKeyBVZAJXSBVCIDSQ-UHFFFAOYSA-N
MW222.67 g/mol
LogP3.54
Rot. Bonds1

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

1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole (PubChem CID 153449685) has the molecular formula C9H13ClF2N2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
PubChem CID153449685
Molecular FormulaC9H13ClF2N2
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Name1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
SMILESCc1nn(C(C)(C)C)c(Cl)c1C(F)F
InChIInChI=1S/C9H13ClF2N2/c1-5-6(8(11)12)7(10)14(13-5)9(2,3)4/h8H,1-4H3
InChIKeyBVZAJXSBVCIDSQ-UHFFFAOYSA-N
XLogP3.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole
CID 126752699
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 63790023
1-tert-butyl-5-chloro-3-methylpyrazole-4-carbonyl chloride
CID 119027926
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)propan-1-amine
CID 79219682
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289
3,4-dibromo-1-tert-butyl-5-chloropyrazole
CID 153449605
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
N-(1-tert-butyl-5-chloro-3-fluoropyrazol-4-yl)acetamide
CID 146377919
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
CID 146379013

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole?
The IUPAC name of 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole (CID 153449685) is 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole.
What is the SMILES notation for 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole?
The canonical SMILES for 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole is Cc1nn(C(C)(C)C)c(Cl)c1C(F)F.
What is the InChIKey of 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole?
The InChIKey is BVZAJXSBVCIDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2N2/c1-5-6(8(11)12)7(10)14(13-5)9(2,3)4/h8H,1-4H3.
What are the key properties of 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole?
1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole has a molecular weight of 222.67 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole is sourced from PubChem (CID 153449685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).