(1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

C13H17F3N2O — CID 112742472

IUPAC(1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESCc1cnn(C)c1C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-8-7-17-18(2)11(8)12(19)9-3-5-10(6-4-9)13(14,15)16/h7,9-10H,3-6H2,1-2H3
InChIKeyBKECXFVLQIRXKZ-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.28
Rot. Bonds2

About (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

(1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 112742472) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID112742472
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESCc1cnn(C)c1C(=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-8-7-17-18(2)11(8)12(19)9-3-5-10(6-4-9)13(14,15)16/h7,9-10H,3-6H2,1-2H3
InChIKeyBKECXFVLQIRXKZ-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylcyclohexyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 114640751
3-bicyclo[3.1.0]hexanyl-(1,4-dimethylpyrazol-5-yl)methanone
CID 130527941
cyclopropyl-(4-cyclopropyl-1-methylpyrazol-5-yl)methanone
CID 164644891
(1-ethyl-4-methoxypyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105133074
(1,4-dimethylpyrazol-5-yl)-(oxolan-2-yl)methanone
CID 130527330
(4-chloro-1-methylpyrazol-5-yl)-(4-methylcyclohexyl)methanone
CID 114639668
(2,3-dimethylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105093800
(4-tert-butylcyclohexyl)-(1-methylpyrazol-4-yl)methanone
CID 65400880
N-cyclopropyl-N,1,4-trimethylpyrazole-5-carboxamide
CID 169156131
(4-chloro-1-methylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methanone
CID 114640740
(5-fluoro-2-methylphenyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105095429
azetidin-1-yl-(1,4-dimethylpyrazol-5-yl)methanone
CID 169156016

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (CID 112742472) is (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is Cc1cnn(C)c1C(=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is BKECXFVLQIRXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8-7-17-18(2)11(8)12(19)9-3-5-10(6-4-9)13(14,15)16/h7,9-10H,3-6H2,1-2H3.
What are the key properties of (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
(1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 274.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 112742472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).