N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C18H21F3N4O3S — CID 24895441

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H21F3N4O3S/c1-24-15(12-16(23-24)18(19,20)21)17(26)22-13-6-8-14(9-7-13)29(27,28)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11H2,1H3,(H,22,26)
InChIKeyCRQJVVAQHQNEQB-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.26
Rot. Bonds4

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 24895441) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID24895441
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H21F3N4O3S/c1-24-15(12-16(23-24)18(19,20)21)17(26)22-13-6-8-14(9-7-13)29(27,28)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11H2,1H3,(H,22,26)
InChIKeyCRQJVVAQHQNEQB-UHFFFAOYSA-N
XLogP3.26
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 24895441) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CRQJVVAQHQNEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-24-15(12-16(23-24)18(19,20)21)17(26)22-13-6-8-14(9-7-13)29(27,28)25-10-4-2-3-5-11-25/h6-9,12H,2-5,10-11H2,1H3,(H,22,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 430.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 24895441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).