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

C18H15N5O4 — CID 6862316

IUPACN-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1/C=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C18H15N5O4/c1-27-17-8-3-2-5-13(17)11-19-22-18(24)16-10-15(20-21-16)12-6-4-7-14(9-12)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyDNBMMBYHORBAHT-YBFXNURJSA-N
MW365.35 g/mol
LogP2.76
Rot. Bonds6

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

N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6862316) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID6862316
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC NameN-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1/C=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C18H15N5O4/c1-27-17-8-3-2-5-13(17)11-19-22-18(24)16-10-15(20-21-16)12-6-4-7-14(9-12)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyDNBMMBYHORBAHT-YBFXNURJSA-N
XLogP2.76
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 6862316) is N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1/C=N/NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is DNBMMBYHORBAHT-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-27-17-8-3-2-5-13(17)11-19-22-18(24)16-10-15(20-21-16)12-6-4-7-14(9-12)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+.
What are the key properties of N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 365.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methoxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6862316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).