3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide

C21H17N7O4 — CID 172994565

IUPAC3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2nc(C)n(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c(=O)c12
InChIInChI=1S/C21H17N7O4/c1-13-18-19(27(25-13)16-8-4-3-5-9-16)23-14(2)26(20(18)29)21(30)24-22-12-15-7-6-10-17(11-15)28(31)32/h3-12H,1-2H3,(H,24,30)/b22-12+
InChIKeyIICCROXSQUGDDB-WSDLNYQXSA-N
MW431.41 g/mol
LogP2.70
Rot. Bonds4

About 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide

3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide (PubChem CID 172994565) has the molecular formula C21H17N7O4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
PubChem CID172994565
Molecular FormulaC21H17N7O4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2nc(C)n(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c(=O)c12
InChIInChI=1S/C21H17N7O4/c1-13-18-19(27(25-13)16-8-4-3-5-9-16)23-14(2)26(20(18)29)21(30)24-22-12-15-7-6-10-17(11-15)28(31)32/h3-12H,1-2H3,(H,24,30)/b22-12+
InChIKeyIICCROXSQUGDDB-WSDLNYQXSA-N
XLogP2.70
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6869003
2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 119081288
1-(2-methyl-4-oxoquinazolin-3-yl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
CID 15697007
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516933
6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859945
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
N-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 4653264
(2R)-2-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 7317170

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide?
The IUPAC name of 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide (CID 172994565) is 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide is Cc1nn(-c2ccccc2)c2nc(C)n(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)c(=O)c12.
What is the InChIKey of 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide?
The InChIKey is IICCROXSQUGDDB-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H17N7O4/c1-13-18-19(27(25-13)16-8-4-3-5-9-16)23-14(2)26(20(18)29)21(30)24-22-12-15-7-6-10-17(11-15)28(31)32/h3-12H,1-2H3,(H,24,30)/b22-12+.
What are the key properties of 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide?
3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 172994565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).