benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H25F3N2O4 — CID 118383602

IUPACbenzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)OCc3ccccc3)c2C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C22H25F3N2O4/c1-3-30-20(28)17-10-9-16(11-14(17)2)27-19(22(23,24)25)18(12-26-27)21(29)31-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,3,9-11,13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyHMNLNXUBMWMDQZ-XIRDDKMYSA-N
MW438.45 g/mol
LogP4.80
Rot. Bonds6

About benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118383602) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118383602
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Namebenzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)OCc3ccccc3)c2C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C22H25F3N2O4/c1-3-30-20(28)17-10-9-16(11-14(17)2)27-19(22(23,24)25)18(12-26-27)21(29)31-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,3,9-11,13H2,1-2H3/t14-,16-,17-/m0/s1
InChIKeyHMNLNXUBMWMDQZ-XIRDDKMYSA-N
XLogP4.80
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118383602) is benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)[C@H]1CC[C@H](n2ncc(C(=O)OCc3ccccc3)c2C(F)(F)F)C[C@@H]1C.
What is the InChIKey of benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HMNLNXUBMWMDQZ-XIRDDKMYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-3-30-20(28)17-10-9-16(11-14(17)2)27-19(22(23,24)25)18(12-26-27)21(29)31-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,3,9-11,13H2,1-2H3/t14-,16-,17-/m0/s1.
What are the key properties of benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(1S,3S,4S)-4-ethoxycarbonyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118383602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).