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

C21H15N5O4 — CID 86261449

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C21H15N5O4/c27-20-9-8-13-4-1-2-7-16(13)17(20)12-22-25-21(28)19-11-18(23-24-19)14-5-3-6-15(10-14)26(29)30/h1-12,27H,(H,23,24)(H,25,28)/b22-12+
InChIKeySLPHRIXIQOIFFE-WSDLNYQXSA-N
MW401.38 g/mol
LogP3.61
Rot. Bonds5

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

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 86261449) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID86261449
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C21H15N5O4/c27-20-9-8-13-4-1-2-7-16(13)17(20)12-22-25-21(28)19-11-18(23-24-19)14-5-3-6-15(10-14)26(29)30/h1-12,27H,(H,23,24)(H,25,28)/b22-12+
InChIKeySLPHRIXIQOIFFE-WSDLNYQXSA-N
XLogP3.61
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 86261449) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is SLPHRIXIQOIFFE-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N5O4/c27-20-9-8-13-4-1-2-7-16(13)17(20)12-22-25-21(28)19-11-18(23-24-19)14-5-3-6-15(10-14)26(29)30/h1-12,27H,(H,23,24)(H,25,28)/b22-12+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86261449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).