4-butyl-5-(difluoromethyl)-1H-pyrazole

C8H12F2N2 — CID 174757592

IUPAC4-butyl-5-(difluoromethyl)-1H-pyrazole
SMILESCCCCc1cn[nH]c1C(F)F
InChIInChI=1S/C8H12F2N2/c1-2-3-4-6-5-11-12-7(6)8(9)10/h5,8H,2-4H2,1H3,(H,11,12)
InChIKeyVCFLKKIPNAMRHK-UHFFFAOYSA-N
MW174.19 g/mol
LogP2.69
Rot. Bonds4

About 4-butyl-5-(difluoromethyl)-1H-pyrazole

4-butyl-5-(difluoromethyl)-1H-pyrazole (PubChem CID 174757592) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 4-butyl-5-(difluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-butyl-5-(difluoromethyl)-1H-pyrazole
PubChem CID174757592
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name4-butyl-5-(difluoromethyl)-1H-pyrazole
SMILESCCCCc1cn[nH]c1C(F)F
InChIInChI=1S/C8H12F2N2/c1-2-3-4-6-5-11-12-7(6)8(9)10/h5,8H,2-4H2,1H3,(H,11,12)
InChIKeyVCFLKKIPNAMRHK-UHFFFAOYSA-N
XLogP2.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,5,6,7-tetrahydro-1H-indazole
CID 75317
1,4,5,6-Tetrahydrocyclopenta[c]pyrazole
CID 304265
4-(3-methyl-1H-pyrazol-4-yl)piperidine
CID 82414450
3-cyclohexyl-1H-pyrazole
CID 10909742
3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 2736943
1,4,5,6,7,8-Hexahydrocyclohepta[c]pyrazole
CID 12200544
4-methyl-5-(propan-2-yl)-1H-pyrazole
CID 3815893
3-cyclobutyl-1H-pyrazole
CID 12108429
3-Cyclopentyl-1H-pyrazole
CID 12108430
5-methyl-4-propan-2-yl-1H-pyrazole
CID 14550004
4,5,6,7-tetrahydro-1H-indazol-4-amine
CID 21941941
2-[3-(trifluoromethyl)-1H-pyrazol-4-yl]ethan-1-amine
CID 55252177

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-(difluoromethyl)-1H-pyrazole?
The IUPAC name of 4-butyl-5-(difluoromethyl)-1H-pyrazole (CID 174757592) is 4-butyl-5-(difluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-butyl-5-(difluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-butyl-5-(difluoromethyl)-1H-pyrazole is CCCCc1cn[nH]c1C(F)F.
What is the InChIKey of 4-butyl-5-(difluoromethyl)-1H-pyrazole?
The InChIKey is VCFLKKIPNAMRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c1-2-3-4-6-5-11-12-7(6)8(9)10/h5,8H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-butyl-5-(difluoromethyl)-1H-pyrazole?
4-butyl-5-(difluoromethyl)-1H-pyrazole has a molecular weight of 174.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(difluoromethyl)-1H-pyrazole is sourced from PubChem (CID 174757592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).