N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C15H21F3N4O — CID 127669671

IUPACN-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)CCn1ccc(NC(=O)N2CC=C(C(F)(F)F)CC2)n1
InChIInChI=1S/C15H21F3N4O/c1-11(2)3-9-22-10-6-13(20-22)19-14(23)21-7-4-12(5-8-21)15(16,17)18/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,20,23)
InChIKeyBAPVELPWRXXXKQ-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.66
Rot. Bonds4

About N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 127669671) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID127669671
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC NameN-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)CCn1ccc(NC(=O)N2CC=C(C(F)(F)F)CC2)n1
InChIInChI=1S/C15H21F3N4O/c1-11(2)3-9-22-10-6-13(20-22)19-14(23)21-7-4-12(5-8-21)15(16,17)18/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,20,23)
InChIKeyBAPVELPWRXXXKQ-UHFFFAOYSA-N
XLogP3.66
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 127669671) is N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide is CC(C)CCn1ccc(NC(=O)N2CC=C(C(F)(F)F)CC2)n1.
What is the InChIKey of N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BAPVELPWRXXXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-11(2)3-9-22-10-6-13(20-22)19-14(23)21-7-4-12(5-8-21)15(16,17)18/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,19,20,23).
What are the key properties of N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbutyl)pyrazol-3-yl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 127669671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).