ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

C24H30F3N3O3 — CID 69365267

IUPACethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C24H30F3N3O3/c1-5-33-23(32)20-14-29(19-12-10-18(11-13-19)24(25,26)27)28-21(20)30(15(2)3)22(31)17-8-6-16(4)7-9-17/h10-17H,5-9H2,1-4H3
InChIKeyOOLMMCMCZQJCNL-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.64
Rot. Bonds6

About ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 69365267) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID69365267
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Nameethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C24H30F3N3O3/c1-5-33-23(32)20-14-29(19-12-10-18(11-13-19)24(25,26)27)28-21(20)30(15(2)3)22(31)17-8-6-16(4)7-9-17/h10-17H,5-9H2,1-4H3
InChIKeyOOLMMCMCZQJCNL-UHFFFAOYSA-N
XLogP5.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1756117
CID 1756117
CID 872379
CID 872379
CID 3064533
CID 3064533
CID 3064534
CID 3064534
CID 3064535
CID 3064535
CID 3064536
CID 3064536
CID 3064537
CID 3064537
CID 3064538
CID 3064538
CID 719913
CID 719913
CID 1025740
CID 1025740
CID 1240922
CID 1240922
CID 3076455
CID 3076455

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 69365267) is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)nc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is OOLMMCMCZQJCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-5-33-23(32)20-14-29(19-12-10-18(11-13-19)24(25,26)27)28-21(20)30(15(2)3)22(31)17-8-6-16(4)7-9-17/h10-17H,5-9H2,1-4H3.
What are the key properties of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 69365267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).