N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide

C22H18N4O4 — CID 1184957

IUPACN-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1-c1cc(C(=O)NN=Cc2ccc(O)cc2O)[nH]n1
InChIInChI=1S/C22H18N4O4/c1-30-20-9-7-13-4-2-3-5-16(13)21(20)17-11-18(25-24-17)22(29)26-23-12-14-6-8-15(27)10-19(14)28/h2-12,27-28H,1H3,(H,24,25)(H,26,29)
InChIKeyQTCYYTWTNKPNIZ-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.41
Rot. Bonds5

About N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide

N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide (PubChem CID 1184957) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
PubChem CID1184957
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc2ccccc2c1-c1cc(C(=O)NN=Cc2ccc(O)cc2O)[nH]n1
InChIInChI=1S/C22H18N4O4/c1-30-20-9-7-13-4-2-3-5-16(13)21(20)17-11-18(25-24-17)22(29)26-23-12-14-6-8-15(27)10-19(14)28/h2-12,27-28H,1H3,(H,24,25)(H,26,29)
InChIKeyQTCYYTWTNKPNIZ-UHFFFAOYSA-N
XLogP3.41
TPSA119.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 136861823
3-(2-methoxynaphthalen-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6900037
methyl 4-[[[3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 1184963
3-(2-methoxynaphthalen-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6869977
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890833
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 136720676
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 5450266
3-(2,5-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4528877
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641984
N-[(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethoxy-1H-indole-2-carboxamide
CID 2026239
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351699
3-(4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047300

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide (CID 1184957) is N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide is COc1ccc2ccccc2c1-c1cc(C(=O)NN=Cc2ccc(O)cc2O)[nH]n1.
What is the InChIKey of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is QTCYYTWTNKPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-30-20-9-7-13-4-2-3-5-16(13)21(20)17-11-18(25-24-17)22(29)26-23-12-14-6-8-15(27)10-19(14)28/h2-12,27-28H,1H3,(H,24,25)(H,26,29).
What are the key properties of N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide?
N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1184957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).