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

C21H22N4O — CID 6863551

IUPACN-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C21H22N4O/c1-15(2)12-16-8-10-18(11-9-16)19-13-20(24-23-19)21(26)25-22-14-17-6-4-3-5-7-17/h3-11,13-15H,12H2,1-2H3,(H,23,24)(H,25,26)/b22-14+
InChIKeyRDEDDJARTZDPCD-HYARGMPZSA-N
MW346.43 g/mol
LogP4.04
Rot. Bonds6

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

N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 6863551) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID6863551
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC NameN-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESCC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C21H22N4O/c1-15(2)12-16-8-10-18(11-9-16)19-13-20(24-23-19)21(26)25-22-14-17-6-4-3-5-7-17/h3-11,13-15H,12H2,1-2H3,(H,23,24)(H,25,26)/b22-14+
InChIKeyRDEDDJARTZDPCD-HYARGMPZSA-N
XLogP4.04
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.04
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-[(Z)-benzylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 5402992
N-[(2-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
CID 1185578
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
CID 135648516
N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
N-[(4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 760671
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
3-(4-phenylphenyl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1128550
3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 702649
N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890964
3-(4-ethylphenyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5393009
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 6889139

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide (CID 6863551) is N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is CC(C)Cc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3)[nH]n2)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is RDEDDJARTZDPCD-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15(2)12-16-8-10-18(11-9-16)19-13-20(24-23-19)21(26)25-22-14-17-6-4-3-5-7-17/h3-11,13-15H,12H2,1-2H3,(H,23,24)(H,25,26)/b22-14+.
What are the key properties of N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide?
N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6863551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).