1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H25F3N4O3S — CID 23648140

IUPAC1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1C1=CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1
InChIInChI=1S/C25H25F3N4O3S/c1-36(34,35)22-8-3-2-7-20(22)17-9-11-18(12-10-17)30-24(33)21-14-23(25(26,27)28)31-32(21)19-6-4-5-16(13-19)15-29/h2-9,13-14,18H,10-12,15,29H2,1H3,(H,30,33)
InChIKeyIDPQJBRATBKSKF-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.12
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23648140) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23648140
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1C1=CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1
InChIInChI=1S/C25H25F3N4O3S/c1-36(34,35)22-8-3-2-7-20(22)17-9-11-18(12-10-17)30-24(33)21-14-23(25(26,27)28)31-32(21)19-6-4-5-16(13-19)15-29/h2-9,13-14,18H,10-12,15,29H2,1H3,(H,30,33)
InChIKeyIDPQJBRATBKSKF-UHFFFAOYSA-N
XLogP4.12
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23648140) is 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1C1=CCC(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)CC1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IDPQJBRATBKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-36(34,35)22-8-3-2-7-20(22)17-9-11-18(12-10-17)30-24(33)21-14-23(25(26,27)28)31-32(21)19-6-4-5-16(13-19)15-29/h2-9,13-14,18H,10-12,15,29H2,1H3,(H,30,33).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[4-(2-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23648140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).