N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide

C18H15N5O4 — CID 135442914

IUPACN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O4/c1-12-16(18(25)22(21-12)14-7-3-2-4-8-14)11-19-20-17(24)13-6-5-9-15(10-13)23(26)27/h2-11,21H,1H3,(H,20,24)/b19-11+
InChIKeyGHVBZZXMQQHRSV-YBFXNURJSA-N
MW365.35 g/mol
LogP2.15
Rot. Bonds5

About N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide

N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 135442914) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide
PubChem CID135442914
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC NameN-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O4/c1-12-16(18(25)22(21-12)14-7-3-2-4-8-14)11-19-20-17(24)13-6-5-9-15(10-13)23(26)27/h2-11,21H,1H3,(H,20,24)/b19-11+
InChIKeyGHVBZZXMQQHRSV-YBFXNURJSA-N
XLogP2.15
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.15
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)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide (CID 135442914) is N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is GHVBZZXMQQHRSV-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-12-16(18(25)22(21-12)14-7-3-2-4-8-14)11-19-20-17(24)13-6-5-9-15(10-13)23(26)27/h2-11,21H,1H3,(H,20,24)/b19-11+.
What are the key properties of N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 365.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135442914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).