1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole

C12H17F3N2 — CID 70919591

IUPAC1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1CC1CCCCC1
InChIInChI=1S/C12H17F3N2/c1-9-7-11(12(13,14)15)16-17(9)8-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyMKSBPUSDKLIMAV-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.79
Rot. Bonds2

About 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole

1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 70919591) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
PubChem CID70919591
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1CC1CCCCC1
InChIInChI=1S/C12H17F3N2/c1-9-7-11(12(13,14)15)16-17(9)8-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3
InChIKeyMKSBPUSDKLIMAV-UHFFFAOYSA-N
XLogP3.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole (CID 70919591) is 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole is Cc1cc(C(F)(F)F)nn1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is MKSBPUSDKLIMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-9-7-11(12(13,14)15)16-17(9)8-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole?
1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 246.28 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70919591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).