1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea

C23H18N6O3 — CID 2330355

IUPAC1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C23H18N6O3/c30-23(25-19-7-3-1-4-8-19)26-24-15-18-16-28(20-9-5-2-6-10-20)27-22(18)17-11-13-21(14-12-17)29(31)32/h1-16H,(H2,25,26,30)
InChIKeyLPTMQHGIGUVSKU-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.60
Rot. Bonds6

About 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea

1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea (PubChem CID 2330355) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
PubChem CID2330355
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
SMILESO=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C23H18N6O3/c30-23(25-19-7-3-1-4-8-19)26-24-15-18-16-28(20-9-5-2-6-10-20)27-22(18)17-11-13-21(14-12-17)29(31)32/h1-16H,(H2,25,26,30)
InChIKeyLPTMQHGIGUVSKU-UHFFFAOYSA-N
XLogP4.60
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.60
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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Related Compounds

N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104
1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 56727062
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
N-(4-bromophenyl)-N'-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6014809
2-hydroxy-N-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 34257215
N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 2309980
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6175507
N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide
CID 124632253
N-[(E)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]nonanamide
CID 6272290

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea (CID 2330355) is 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea?
The InChIKey is LPTMQHGIGUVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3/c30-23(25-19-7-3-1-4-8-19)26-24-15-18-16-28(20-9-5-2-6-10-20)27-22(18)17-11-13-21(14-12-17)29(31)32/h1-16H,(H2,25,26,30).
What are the key properties of 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea?
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea has a molecular weight of 426.44 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 2330355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).