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

C25H34F3N3O4S — CID 146287398

IUPAC1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C25H34F3N3O4S/c1-5-31-23(20-11-8-17(14-21(20)35-3)12-13-25(26,27)28)16(2)22(30-31)24(32)29-15-18-6-9-19(10-7-18)36(4,33)34/h8,11,14,18-19H,5-7,9-10,12-13,15H2,1-4H3,(H,29,32)
InChIKeySWIHLROXIDABPE-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.72
Rot. Bonds9

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

1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146287398) has the molecular formula C25H34F3N3O4S and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146287398
Molecular FormulaC25H34F3N3O4S
Molecular Weight529.63 g/mol
Exact Mass529.22
IUPAC Name1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCC(F)(F)F)cc1OC
InChIInChI=1S/C25H34F3N3O4S/c1-5-31-23(20-11-8-17(14-21(20)35-3)12-13-25(26,27)28)16(2)22(30-31)24(32)29-15-18-6-9-19(10-7-18)36(4,33)34/h8,11,14,18-19H,5-7,9-10,12-13,15H2,1-4H3,(H,29,32)
InChIKeySWIHLROXIDABPE-UHFFFAOYSA-N
XLogP4.72
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.72
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-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146287398) is 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)c1-c1ccc(CCC(F)(F)F)cc1OC.
What is the InChIKey of 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is SWIHLROXIDABPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N3O4S/c1-5-31-23(20-11-8-17(14-21(20)35-3)12-13-25(26,27)28)16(2)22(30-31)24(32)29-15-18-6-9-19(10-7-18)36(4,33)34/h8,11,14,18-19H,5-7,9-10,12-13,15H2,1-4H3,(H,29,32).
What are the key properties of 1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
1-ethyl-5-[2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 4.72, 9 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-(3,3,3-trifluoropropyl)phenyl]-4-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146287398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).