(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

C17H24F3N3O3 — CID 16725246

IUPAC(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)C2(C(F)(F)F)C/C(=C\CCO)CCCO2)nn1C
InChIInChI=1S/C17H24F3N3O3/c1-12-9-14(22-23(12)2)11-21-15(25)16(17(18,19)20)10-13(5-3-7-24)6-4-8-26-16/h5,9,24H,3-4,6-8,10-11H2,1-2H3,(H,21,25)/b13-5-
InChIKeyOGURYQXPCPBZCJ-ACAGNQJTSA-N
MW375.39 g/mol
LogP2.16
Rot. Bonds5

About (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide

(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (PubChem CID 16725246) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.

Molecular Properties

Compound Name(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
PubChem CID16725246
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide
SMILESCc1cc(CNC(=O)C2(C(F)(F)F)C/C(=C\CCO)CCCO2)nn1C
InChIInChI=1S/C17H24F3N3O3/c1-12-9-14(22-23(12)2)11-21-15(25)16(17(18,19)20)10-13(5-3-7-24)6-4-8-26-16/h5,9,24H,3-4,6-8,10-11H2,1-2H3,(H,21,25)/b13-5-
InChIKeyOGURYQXPCPBZCJ-ACAGNQJTSA-N
XLogP2.16
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The IUPAC name of (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide (CID 16725246) is (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide.
What is the SMILES notation for (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The canonical SMILES for (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is Cc1cc(CNC(=O)C2(C(F)(F)F)C/C(=C\CCO)CCCO2)nn1C.
What is the InChIKey of (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
The InChIKey is OGURYQXPCPBZCJ-ACAGNQJTSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-12-9-14(22-23(12)2)11-21-15(25)16(17(18,19)20)10-13(5-3-7-24)6-4-8-26-16/h5,9,24H,3-4,6-8,10-11H2,1-2H3,(H,21,25)/b13-5-.
What are the key properties of (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide?
(4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxypropylidene)-2-(trifluoromethyl)oxepane-2-carboxamide is sourced from PubChem (CID 16725246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).