3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C20H15N5O3S — CID 6869003

IUPAC3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C20H15N5O3S/c1-13-17-11-18(29-20(17)24(23-13)15-7-3-2-4-8-15)19(26)22-21-12-14-6-5-9-16(10-14)25(27)28/h2-12H,1H3,(H,22,26)/b21-12+
InChIKeyXAEPJWKWBAUOKP-CIAFOILYSA-N
MW405.44 g/mol
LogP4.07
Rot. Bonds5

About 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 6869003) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID6869003
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc12
InChIInChI=1S/C20H15N5O3S/c1-13-17-11-18(29-20(17)24(23-13)15-7-3-2-4-8-15)19(26)22-21-12-14-6-5-9-16(10-14)25(27)28/h2-12H,1H3,(H,22,26)/b21-12+
InChIKeyXAEPJWKWBAUOKP-CIAFOILYSA-N
XLogP4.07
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.07
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-[(E)-benzylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6882686
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6883523
3-methyl-1-phenyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]thieno[3,2-d]pyrazole-5-carboxamide
CID 135614460
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 135536429
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 9395800
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
CID 172994565
3-methyl-N-[(E)-oxolan-3-ylmethylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 75413611
3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide
CID 6902021
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
N-(2-amino-2-methylpropyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 119626981

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 6869003) is 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc12.
What is the InChIKey of 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is XAEPJWKWBAUOKP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-13-17-11-18(29-20(17)24(23-13)15-7-3-2-4-8-15)19(26)22-21-12-14-6-5-9-16(10-14)25(27)28/h2-12H,1H3,(H,22,26)/b21-12+.
What are the key properties of 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 405.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 6869003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).