3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide

C26H26N4O — CID 3349069

IUPAC3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc2ccccc2c1
InChIInChI=1S/C26H26N4O/c1-17(2)14-19-8-10-21(11-9-19)24-16-25(29-28-24)26(31)30-27-18(3)22-13-12-20-6-4-5-7-23(20)15-22/h4-13,15-17H,14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyXKYBOUNQTDVPEW-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.58
Rot. Bonds6

About 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide

3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide (PubChem CID 3349069) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
PubChem CID3349069
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc2ccccc2c1
InChIInChI=1S/C26H26N4O/c1-17(2)14-19-8-10-21(11-9-19)24-16-25(29-28-24)26(31)30-27-18(3)22-13-12-20-6-4-5-7-23(20)15-22/h4-13,15-17H,14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyXKYBOUNQTDVPEW-UHFFFAOYSA-N
XLogP5.58
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
CID 46497922
3-(4-fluorophenyl)-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
CID 1185508
3-(4-chlorophenyl)-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide
CID 1362119
N-[(Z)-1-naphthalen-2-ylethylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6003175
3-(3,4-dimethoxyphenyl)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6021427
N-[1-(4-bromophenyl)ethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1184948
3-(4-ethylphenyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6044027
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
CID 6863551
3-phenyl-N-[(Z)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 7326946
3-(4-fluorophenyl)-N-[(Z)-1-phenylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6143430
3-(4-ethylphenyl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 136808343

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide (CID 3349069) is 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide is CC(=NNC(=O)c1cc(-c2ccc(CC(C)C)cc2)n[nH]1)c1ccc2ccccc2c1.
What is the InChIKey of 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide?
The InChIKey is XKYBOUNQTDVPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-17(2)14-19-8-10-21(11-9-19)24-16-25(29-28-24)26(31)30-27-18(3)22-13-12-20-6-4-5-7-23(20)15-22/h4-13,15-17H,14H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide?
3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)phenyl]-N-(1-naphthalen-2-ylethylideneamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3349069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).