N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide

C31H24N6O3 — CID 2309980

IUPACN-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
SMILESCCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3C=NNC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C31H24N6O3/c1-2-35-28-11-7-6-10-26(28)27-18-22(14-17-29(27)35)30-23(20-36(34-30)24-8-4-3-5-9-24)19-32-33-31(38)21-12-15-25(16-13-21)37(39)40/h3-20H,2H2,1H3,(H,33,38)
InChIKeyLSGTZYJFFLJLSV-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.34
Rot. Bonds7

About N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide

N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 2309980) has the molecular formula C31H24N6O3 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
PubChem CID2309980
Molecular FormulaC31H24N6O3
Molecular Weight528.57 g/mol
Exact Mass528.19
IUPAC NameN-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
SMILESCCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3C=NNC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C31H24N6O3/c1-2-35-28-11-7-6-10-26(28)27-18-22(14-17-29(27)35)30-23(20-36(34-30)24-8-4-3-5-9-24)19-32-33-31(38)21-12-15-25(16-13-21)37(39)40/h3-20H,2H2,1H3,(H,33,38)
InChIKeyLSGTZYJFFLJLSV-UHFFFAOYSA-N
XLogP6.34
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 4078955
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
N-[(Z)-[3-(4-bromophenyl)-1-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-4-tert-butylbenzamide
CID 124632253
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
2-hydroxy-N-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 34257215
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6175507
1-ethyl-2-methyl-N-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzimidazole-5-carboxamide
CID 6087292
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073

Frequently Asked Questions

What is the IUPAC name of N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide (CID 2309980) is N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide is CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3C=NNC(=O)c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is LSGTZYJFFLJLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O3/c1-2-35-28-11-7-6-10-26(28)27-18-22(14-17-29(27)35)30-23(20-36(34-30)24-8-4-3-5-9-24)19-32-33-31(38)21-12-15-25(16-13-21)37(39)40/h3-20H,2H2,1H3,(H,33,38).
What are the key properties of N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide?
N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide has a molecular weight of 528.57 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(9-ethylcarbazol-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 2309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).