N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

C17H24ClF3N4O3S — CID 19324208

IUPACN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC1
InChIInChI=1S/C17H24ClF3N4O3S/c1-29(27,28)24-9-5-12(6-10-24)16(26)22-7-2-8-25-14(11-3-4-11)13(18)15(23-25)17(19,20)21/h11-12H,2-10H2,1H3,(H,22,26)
InChIKeyPZLSCNLFFVTRFK-UHFFFAOYSA-N
MW456.92 g/mol
LogP2.61
Rot. Bonds7

About N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 19324208) has the molecular formula C17H24ClF3N4O3S and a molecular weight of 456.92 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID19324208
Molecular FormulaC17H24ClF3N4O3S
Molecular Weight456.92 g/mol
Exact Mass456.12
IUPAC NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC1
InChIInChI=1S/C17H24ClF3N4O3S/c1-29(27,28)24-9-5-12(6-10-24)16(26)22-7-2-8-25-14(11-3-4-11)13(18)15(23-25)17(19,20)21/h11-12H,2-10H2,1H3,(H,22,26)
InChIKeyPZLSCNLFFVTRFK-UHFFFAOYSA-N
XLogP2.61
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 19324208) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC1.
What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is PZLSCNLFFVTRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF3N4O3S/c1-29(27,28)24-9-5-12(6-10-24)16(26)22-7-2-8-25-14(11-3-4-11)13(18)15(23-25)17(19,20)21/h11-12H,2-10H2,1H3,(H,22,26).
What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 456.92 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 19324208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).