3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C22H18N4O2 — CID 52943640

IUPAC3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc4ccccc4c3)[nH]n2)cc1
InChIInChI=1S/C22H18N4O2/c1-28-19-10-8-17(9-11-19)20-13-21(25-24-20)22(27)26-23-14-15-6-7-16-4-2-3-5-18(16)12-15/h2-14H,1H3,(H,24,25)(H,26,27)/b23-14+
InChIKeyUKDWYJCJVNUNRH-OEAKJJBVSA-N
MW370.41 g/mol
LogP4.00
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 52943640) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID52943640
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc4ccccc4c3)[nH]n2)cc1
InChIInChI=1S/C22H18N4O2/c1-28-19-10-8-17(9-11-19)20-13-21(25-24-20)22(27)26-23-14-15-6-7-16-4-2-3-5-18(16)12-15/h2-14H,1H3,(H,24,25)(H,26,27)/b23-14+
InChIKeyUKDWYJCJVNUNRH-OEAKJJBVSA-N
XLogP4.00
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 52943640) is 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3ccc4ccccc4c3)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is UKDWYJCJVNUNRH-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-28-19-10-8-17(9-11-19)20-13-21(25-24-20)22(27)26-23-14-15-6-7-16-4-2-3-5-18(16)12-15/h2-14H,1H3,(H,24,25)(H,26,27)/b23-14+.
What are the key properties of 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 52943640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).