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

C32H31N3O — CID 143069557

IUPACN-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)c1nn(-c2ccccc2)c(C)c1C(=O)NC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N3O/c1-5-7-17-25(6-2)30-29(24(3)35(34-30)28-22-15-10-16-23-28)31(36)33-32(4,26-18-11-8-12-19-26)27-20-13-9-14-21-27/h5-23H,1H2,2-4H3,(H,33,36)/b17-7-,25-6+
InChIKeyBOOLTJWJJPLBRA-XZFHXGRJSA-N
MW473.62 g/mol
LogP7.02
Rot. Bonds8

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

N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 143069557) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID143069557
Molecular FormulaC32H31N3O
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC NameN-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESC=C/C=C\C(=C/C)c1nn(-c2ccccc2)c(C)c1C(=O)NC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N3O/c1-5-7-17-25(6-2)30-29(24(3)35(34-30)28-22-15-10-16-23-28)31(36)33-32(4,26-18-11-8-12-19-26)27-20-13-9-14-21-27/h5-23H,1H2,2-4H3,(H,33,36)/b17-7-,25-6+
InChIKeyBOOLTJWJJPLBRA-XZFHXGRJSA-N
XLogP7.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide
CID 143069827
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-phenyl-N-(2-phenylpropan-2-yl)-5-propylpyrazole-4-carboxamide
CID 143069826
4,5-dimethyl-3-penta-1,3-dien-3-yl-1-phenylpyrazole
CID 123402628
N-benzyl-3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 143069730
4-(2-bromoacetyl)-5-methyl-N,1-diphenylpyrazole-3-carboxamide
CID 24939286
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 78834613
N-(1,1-diphenylethyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 56522692
N-[3-(2,2-dimethylpropanoylamino)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 55532044
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
N-(2-hydroxyphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19472293

Frequently Asked Questions

What is the IUPAC name of N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 143069557) is N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide is C=C/C=C\C(=C/C)c1nn(-c2ccccc2)c(C)c1C(=O)NC(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is BOOLTJWJJPLBRA-XZFHXGRJSA-N. The full InChI is InChI=1S/C32H31N3O/c1-5-7-17-25(6-2)30-29(24(3)35(34-30)28-22-15-10-16-23-28)31(36)33-32(4,26-18-11-8-12-19-26)27-20-13-9-14-21-27/h5-23H,1H2,2-4H3,(H,33,36)/b17-7-,25-6+.
What are the key properties of N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diphenylethyl)-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 143069557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).