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

C23H20N4O3 — CID 135679597

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(C(=O)N/N=C/c3c(O)ccc4ccccc34)c2C)cc1
InChIInChI=1S/C23H20N4O3/c1-14-21(16-7-10-17(30-2)11-8-16)25-26-22(14)23(29)27-24-13-19-18-6-4-3-5-15(18)9-12-20(19)28/h3-13,28H,1-2H3,(H,25,26)(H,27,29)/b24-13+
InChIKeyWYYMTSPMPHWGKV-ZMOGYAJESA-N
MW400.44 g/mol
LogP4.02
Rot. Bonds5

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

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide (PubChem CID 135679597) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
PubChem CID135679597
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2n[nH]c(C(=O)N/N=C/c3c(O)ccc4ccccc34)c2C)cc1
InChIInChI=1S/C23H20N4O3/c1-14-21(16-7-10-17(30-2)11-8-16)25-26-22(14)23(29)27-24-13-19-18-6-4-3-5-15(18)9-12-20(19)28/h3-13,28H,1-2H3,(H,25,26)(H,27,29)/b24-13+
InChIKeyWYYMTSPMPHWGKV-ZMOGYAJESA-N
XLogP4.02
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.02
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

3-(4-methoxyphenyl)-4-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1051316
3-(4-methoxyphenyl)-4-methyl-N-[(Z)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5410247
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185189
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890839
2-N,4-N-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 135699184
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 135491092
3-(4-ethoxyphenyl)-4-methyl-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6864672
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 6863444
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 136861823
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
3-(4-ethoxyphenyl)-4-methyl-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 950350

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide (CID 135679597) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide is COc1ccc(-c2n[nH]c(C(=O)N/N=C/c3c(O)ccc4ccccc34)c2C)cc1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is WYYMTSPMPHWGKV-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-21(16-7-10-17(30-2)11-8-16)25-26-22(14)23(29)27-24-13-19-18-6-4-3-5-15(18)9-12-20(19)28/h3-13,28H,1-2H3,(H,25,26)(H,27,29)/b24-13+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 4.02, 5 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-methoxyphenyl)-4-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135679597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).