N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

C28H22N4O3 — CID 135628862

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C28H22N4O3/c33-27-15-12-20-8-4-5-9-23(20)24(27)17-29-32-28(34)26-16-25(30-31-26)21-10-13-22(14-11-21)35-18-19-6-2-1-3-7-19/h1-17,33H,18H2,(H,30,31)(H,32,34)/b29-17+
InChIKeyCDQBHEWBJOJQCR-STBIYBPSSA-N
MW462.51 g/mol
LogP5.28
Rot. Bonds7

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 135628862) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID135628862
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C28H22N4O3/c33-27-15-12-20-8-4-5-9-23(20)24(27)17-29-32-28(34)26-16-25(30-31-26)21-10-13-22(14-11-21)35-18-19-6-2-1-3-7-19/h1-17,33H,18H2,(H,30,31)(H,32,34)/b29-17+
InChIKeyCDQBHEWBJOJQCR-STBIYBPSSA-N
XLogP5.28
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-(5-(furan-2-yl)-1H-pyrazol-3-yl)naphthalen-1-ol
CID 719865
N'-[(2-hydroxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-yl)-1H-pyrazole-5-carbohydrazide
CID 135515522
N'-[(E)-(2-methoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 5344275
(E)-N'-((2-hydroxynaphthalen-1-yl)methylene)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 135458722
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
N'-[(1Z,2E)-3-(2-furyl)prop-2-enylidene]-3-(2-naphthyl)-1H-pyrazole-5-carbohydrazide
CID 6030986
[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate
CID 46933649
3-(1-adamantyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 135501774
N'-[(E)-(2-ethoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 9556534
N-[(E)-(2-hydroxy-1-naphthyl)methyleneamino]-1H-pyrazole-5-carboxamide
CID 135400494
N'-[(2-hydroxy-1-naphthyl)methylene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 135411740
(E)-3-(3-ethoxyphenyl)-N'-((E)-3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
CID 1554068

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 135628862) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2ccc(OCc3ccccc3)cc2)n[nH]1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CDQBHEWBJOJQCR-STBIYBPSSA-N. The full InChI is InChI=1S/C28H22N4O3/c33-27-15-12-20-8-4-5-9-23(20)24(27)17-29-32-28(34)26-16-25(30-31-26)21-10-13-22(14-11-21)35-18-19-6-2-1-3-7-19/h1-17,33H,18H2,(H,30,31)(H,32,34)/b29-17+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135628862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).