N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C22H23N5O3 — CID 135730809

IUPACN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C22H23N5O3/c1-3-7-21(29)23-16-10-11-20(28)17(12-16)14(2)24-27-22(30)19-13-18(25-26-19)15-8-5-4-6-9-15/h4-6,8-13,28H,3,7H2,1-2H3,(H,23,29)(H,25,26)(H,27,30)/b24-14+
InChIKeyCVDPDHOLBRNVDK-ZVHZXABRSA-N
MW405.46 g/mol
LogP3.67
Rot. Bonds7

About N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 135730809) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID135730809
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)c1
InChIInChI=1S/C22H23N5O3/c1-3-7-21(29)23-16-10-11-20(28)17(12-16)14(2)24-27-22(30)19-13-18(25-26-19)15-8-5-4-6-9-15/h4-6,8-13,28H,3,7H2,1-2H3,(H,23,29)(H,25,26)(H,27,30)/b24-14+
InChIKeyCVDPDHOLBRNVDK-ZVHZXABRSA-N
XLogP3.67
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771135
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 135824450
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-tert-butylbenzamide
CID 135811520
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135749482
N-[3-[(E)-N-(1H-benzimidazol-2-ylamino)-C-methylcarbonimidoyl]-4-hydroxyphenyl]butanamide
CID 135730875
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-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-3-[4-(2-methylpropoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 135922105
3-(2-chlorophenyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 135547180
N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
3-(4-fluorophenyl)-N-[(Z)-1-phenylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6143430
N-[(E)-1-(4-hydroxyphenyl)propylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135788611

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 135730809) is N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is CCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)c1.
What is the InChIKey of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is CVDPDHOLBRNVDK-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-7-21(29)23-16-10-11-20(28)17(12-16)14(2)24-27-22(30)19-13-18(25-26-19)15-8-5-4-6-9-15/h4-6,8-13,28H,3,7H2,1-2H3,(H,23,29)(H,25,26)(H,27,30)/b24-14+.
What are the key properties of N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135730809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).