4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C18H15N5O3 — CID 5345491

IUPAC4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O3/c1-12-16(14-7-3-2-4-8-14)20-21-17(12)18(24)22-19-11-13-6-5-9-15(10-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyLTWCYGLURJMHGZ-YBFXNURJSA-N
MW349.35 g/mol
LogP3.06
Rot. Bonds5

About 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 5345491) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID5345491
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O3/c1-12-16(14-7-3-2-4-8-14)20-21-17(12)18(24)22-19-11-13-6-5-9-15(10-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+
InChIKeyLTWCYGLURJMHGZ-YBFXNURJSA-N
XLogP3.06
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 5345491) is 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is Cc1c(-c2ccccc2)n[nH]c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is LTWCYGLURJMHGZ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-12-16(14-7-3-2-4-8-14)20-21-17(12)18(24)22-19-11-13-6-5-9-15(10-13)23(25)26/h2-11H,1H3,(H,20,21)(H,22,24)/b19-11+.
What are the key properties of 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5345491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).