2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide

C24H21N5O3S — CID 60604555

IUPAC2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C24H21N5O3S/c1-17(33-22-9-7-21(8-10-22)29(31)32)24(30)26-15-19-16-28(20-5-3-2-4-6-20)27-23(19)18-11-13-25-14-12-18/h2-14,16-17H,15H2,1H3,(H,26,30)
InChIKeyVYMSFVLYBVYQTI-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.64
Rot. Bonds8

About 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide

2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide (PubChem CID 60604555) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
PubChem CID60604555
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C24H21N5O3S/c1-17(33-22-9-7-21(8-10-22)29(31)32)24(30)26-15-19-16-28(20-5-3-2-4-6-20)27-23(19)18-11-13-25-14-12-18/h2-14,16-17H,15H2,1H3,(H,26,30)
InChIKeyVYMSFVLYBVYQTI-UHFFFAOYSA-N
XLogP4.64
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenylmethoxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 49013444
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538762
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 24668182
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
N-(3-acetamidophenyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34756945
N-(3-methoxypropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 34974205
2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]-N-pyridin-3-ylacetamide
CID 26422896
N-(2-methyl-3-piperidin-1-ylpropyl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55982904
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 56544112
(2R)-2-(4-nitrophenyl)sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]propanamide
CID 8969591

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide (CID 60604555) is 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide?
The InChIKey is VYMSFVLYBVYQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-17(33-22-9-7-21(8-10-22)29(31)32)24(30)26-15-19-16-28(20-5-3-2-4-6-20)27-23(19)18-11-13-25-14-12-18/h2-14,16-17H,15H2,1H3,(H,26,30).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide?
2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide has a molecular weight of 459.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 60604555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).