1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C26H36F3N3O4S — CID 146287237

IUPAC1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCCC(F)(F)F)cc1OC
InChIInChI=1S/C26H36F3N3O4S/c1-5-32-24(21-13-10-18(15-22(21)36-3)7-6-14-26(27,28)29)17(2)23(31-32)25(33)30-16-19-8-11-20(12-9-19)37(4,34)35/h10,13,15,19-20H,5-9,11-12,14,16H2,1-4H3,(H,30,33)
InChIKeyYEUBICXRDLDTDX-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.11
Rot. Bonds10

About 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287237) has the molecular formula C26H36F3N3O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287237
Molecular FormulaC26H36F3N3O4S
Molecular Weight543.65 g/mol
Exact Mass543.24
IUPAC Name1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCCC(F)(F)F)cc1OC
InChIInChI=1S/C26H36F3N3O4S/c1-5-32-24(21-13-10-18(15-22(21)36-3)7-6-14-26(27,28)29)17(2)23(31-32)25(33)30-16-19-8-11-20(12-9-19)37(4,34)35/h10,13,15,19-20H,5-9,11-12,14,16H2,1-4H3,(H,30,33)
InChIKeyYEUBICXRDLDTDX-UHFFFAOYSA-N
XLogP5.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287237) is 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCCC(F)(F)F)cc1OC.
What is the InChIKey of 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is YEUBICXRDLDTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O4S/c1-5-32-24(21-13-10-18(15-22(21)36-3)7-6-14-26(27,28)29)17(2)23(31-32)25(33)30-16-19-8-11-20(12-9-19)37(4,34)35/h10,13,15,19-20H,5-9,11-12,14,16H2,1-4H3,(H,30,33).
What are the key properties of 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[2-methoxy-4-(4,4,4-trifluorobutyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).