2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid

C19H16N4O5S — CID 19485469

IUPAC2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Sc2cc(NC(=O)Cn3nccc3C(=O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N4O5S/c1-12-2-4-15(5-3-12)29-16-9-13(8-14(10-16)23(27)28)21-18(24)11-22-17(19(25)26)6-7-20-22/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyWODCRVNSRJIGRZ-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.59
Rot. Bonds7

About 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485469) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485469
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Sc2cc(NC(=O)Cn3nccc3C(=O)O)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H16N4O5S/c1-12-2-4-15(5-3-12)29-16-9-13(8-14(10-16)23(27)28)21-18(24)11-22-17(19(25)26)6-7-20-22/h2-10H,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyWODCRVNSRJIGRZ-UHFFFAOYSA-N
XLogP3.59
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520626
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520020
2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485642
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492193
4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19267342
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
2-[2-oxo-2-(pyridin-4-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19482824
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
CID 19442009
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479569
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19528513

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485469) is 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1ccc(Sc2cc(NC(=O)Cn3nccc3C(=O)O)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is WODCRVNSRJIGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-12-2-4-15(5-3-12)29-16-9-13(8-14(10-16)23(27)28)21-18(24)11-22-17(19(25)26)6-7-20-22/h2-10H,11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 412.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).