2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide

C26H19N5O4S — CID 88652552

IUPAC2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide
SMILESN#CC(C(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)c1nn(C2C=CCC=C2)c2c1=CSC1=CC=CCC=21
InChIInChI=1S/C26H19N5O4S/c27-14-20(26(33)28-16-7-6-10-18(13-16)31(34)35)25(32)23-21-15-36-22-12-5-4-11-19(22)24(21)30(29-23)17-8-2-1-3-9-17/h2-10,12-13,15,17,20H,1,11H2,(H,28,33)
InChIKeyASANJBQSPYLSQD-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.29
Rot. Bonds6

About 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide

2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide (PubChem CID 88652552) has the molecular formula C26H19N5O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide
PubChem CID88652552
Molecular FormulaC26H19N5O4S
Molecular Weight497.54 g/mol
Exact Mass497.12
IUPAC Name2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide
SMILESN#CC(C(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)c1nn(C2C=CCC=C2)c2c1=CSC1=CC=CCC=21
InChIInChI=1S/C26H19N5O4S/c27-14-20(26(33)28-16-7-6-10-18(13-16)31(34)35)25(32)23-21-15-36-22-12-5-4-11-19(22)24(21)30(29-23)17-8-2-1-3-9-17/h2-10,12-13,15,17,20H,1,11H2,(H,28,33)
InChIKeyASANJBQSPYLSQD-UHFFFAOYSA-N
XLogP3.29
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

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1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
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ethane;N-(3-nitrophenyl)acetamide
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2-cyano-N-(3-methoxyphenyl)-3-(3-methyl-2-nitrophenyl)-3-oxopropanamide
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2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
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(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
CID 98304774
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide?
The IUPAC name of 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide (CID 88652552) is 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide is N#CC(C(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)c1nn(C2C=CCC=C2)c2c1=CSC1=CC=CCC=21.
What is the InChIKey of 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide?
The InChIKey is ASANJBQSPYLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4S/c27-14-20(26(33)28-16-7-6-10-18(13-16)31(34)35)25(32)23-21-15-36-22-12-5-4-11-19(22)24(21)30(29-23)17-8-2-1-3-9-17/h2-10,12-13,15,17,20H,1,11H2,(H,28,33).
What are the key properties of 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide?
2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide has a molecular weight of 497.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1-cyclohexa-2,5-dien-1-yl-9H-thiochromeno[4,3-c]pyrazol-3-yl)-N-(3-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 88652552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).