3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C21H22N4O3 — CID 135641959

IUPAC3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccccc2O)[nH]n1
InChIInChI=1S/C21H22N4O3/c1-2-3-12-28-20-11-7-5-9-16(20)17-13-18(24-23-17)21(27)25-22-14-15-8-4-6-10-19(15)26/h4-11,13-14,26H,2-3,12H2,1H3,(H,23,24)(H,25,27)/b22-14+
InChIKeyBMESBFQUXNYEAK-HYARGMPZSA-N
MW378.43 g/mol
LogP3.73
Rot. Bonds8

About 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135641959) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135641959
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccccc2O)[nH]n1
InChIInChI=1S/C21H22N4O3/c1-2-3-12-28-20-11-7-5-9-16(20)17-13-18(24-23-17)21(27)25-22-14-15-8-4-6-10-19(15)26/h4-11,13-14,26H,2-3,12H2,1H3,(H,23,24)(H,25,27)/b22-14+
InChIKeyBMESBFQUXNYEAK-HYARGMPZSA-N
XLogP3.73
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135685456
3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136906005
3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6888513
3-[2-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135648416
3-(2-butoxyphenyl)-N-hydroxy-1H-pyrazole-5-carboxamide
CID 71601259
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6267995
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6900472
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
3-(2-chlorophenyl)-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136791878
3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135641959) is 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is CCCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccccc2O)[nH]n1.
What is the InChIKey of 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is BMESBFQUXNYEAK-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-3-12-28-20-11-7-5-9-16(20)17-13-18(24-23-17)21(27)25-22-14-15-8-4-6-10-19(15)26/h4-11,13-14,26H,2-3,12H2,1H3,(H,23,24)(H,25,27)/b22-14+.
What are the key properties of 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135641959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).