N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide

C14H21N3O — CID 145337642

IUPACN-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESC/C=C(\C=C/CC)NC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C14H21N3O/c1-6-8-9-12(7-2)15-14(18)13-10(3)16-17(5)11(13)4/h7-9H,6H2,1-5H3,(H,15,18)/b9-8-,12-7+
InChIKeyQTPBEXOILJRDEU-ZHCAKQDLSA-N
MW247.34 g/mol
LogP2.64
Rot. Bonds4

About N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 145337642) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID145337642
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESC/C=C(\C=C/CC)NC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C14H21N3O/c1-6-8-9-12(7-2)15-14(18)13-10(3)16-17(5)11(13)4/h7-9H,6H2,1-5H3,(H,15,18)/b9-8-,12-7+
InChIKeyQTPBEXOILJRDEU-ZHCAKQDLSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 145337642) is N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide is C/C=C(\C=C/CC)NC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is QTPBEXOILJRDEU-ZHCAKQDLSA-N. The full InChI is InChI=1S/C14H21N3O/c1-6-8-9-12(7-2)15-14(18)13-10(3)16-17(5)11(13)4/h7-9H,6H2,1-5H3,(H,15,18)/b9-8-,12-7+.
What are the key properties of N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4-dien-3-yl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 145337642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).