N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide

C26H27N3O — CID 143069730

IUPACN-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESC=C/C=C\C=C(/C)c1nn(-c2ccccc2)c(C)c1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C26H27N3O/c1-5-6-9-14-20(2)25-24(21(3)29(27-25)23-17-12-8-13-18-23)26(30)28(4)19-22-15-10-7-11-16-22/h5-18H,1,19H2,2-4H3/b9-6-,20-14+
InChIKeyWYHBBUSQWBXWOK-ZZBWDPLRSA-N
MW397.52 g/mol
LogP5.60
Rot. Bonds7

About N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 143069730) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID143069730
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC NameN-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESC=C/C=C\C=C(/C)c1nn(-c2ccccc2)c(C)c1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C26H27N3O/c1-5-6-9-14-20(2)25-24(21(3)29(27-25)23-17-12-8-13-18-23)26(30)28(4)19-22-15-10-7-11-16-22/h5-18H,1,19H2,2-4H3/b9-6-,20-14+
InChIKeyWYHBBUSQWBXWOK-ZZBWDPLRSA-N
XLogP5.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
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-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 143069730) is N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide is C=C/C=C\C=C(/C)c1nn(-c2ccccc2)c(C)c1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is WYHBBUSQWBXWOK-ZZBWDPLRSA-N. The full InChI is InChI=1S/C26H27N3O/c1-5-6-9-14-20(2)25-24(21(3)29(27-25)23-17-12-8-13-18-23)26(30)28(4)19-22-15-10-7-11-16-22/h5-18H,1,19H2,2-4H3/b9-6-,20-14+.
What are the key properties of N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 143069730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).