ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide

C17H29N3O — CID 178170431

IUPACethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide
SMILESCC.CC/C(C)=C\C=C(/C)NC(=O)CC(C)n1cccn1
InChIInChI=1S/C15H23N3O.C2H6/c1-5-12(2)7-8-13(3)17-15(19)11-14(4)18-10-6-9-16-18;1-2/h6-10,14H,5,11H2,1-4H3,(H,17,19);1-2H3/b12-7-,13-8+;
InChIKeyPWUBXUAIZYBHKJ-LFMUNRFZSA-N
MW291.44 g/mol
LogP4.24
Rot. Bonds6

About ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide

ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide (PubChem CID 178170431) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Nameethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide
PubChem CID178170431
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Nameethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide
SMILESCC.CC/C(C)=C\C=C(/C)NC(=O)CC(C)n1cccn1
InChIInChI=1S/C15H23N3O.C2H6/c1-5-12(2)7-8-13(3)17-15(19)11-14(4)18-10-6-9-16-18;1-2/h6-10,14H,5,11H2,1-4H3,(H,17,19);1-2H3/b12-7-,13-8+;
InChIKeyPWUBXUAIZYBHKJ-LFMUNRFZSA-N
XLogP4.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.24
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 ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide?
The IUPAC name of ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide (CID 178170431) is ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide.
What is the SMILES notation for ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide?
The canonical SMILES for ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide is CC.CC/C(C)=C\C=C(/C)NC(=O)CC(C)n1cccn1.
What is the InChIKey of ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide?
The InChIKey is PWUBXUAIZYBHKJ-LFMUNRFZSA-N. The full InChI is InChI=1S/C15H23N3O.C2H6/c1-5-12(2)7-8-13(3)17-15(19)11-14(4)18-10-6-9-16-18;1-2/h6-10,14H,5,11H2,1-4H3,(H,17,19);1-2H3/b12-7-,13-8+;.
What are the key properties of ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide?
ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide has a molecular weight of 291.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide is sourced from PubChem (CID 178170431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).