N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide

C17H16N4O3S2 — CID 56555780

IUPACN-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1ccc(-c2cc(NC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)n[nH]2)s1
InChIInChI=1S/C17H16N4O3S2/c1-10-3-8-15(25-10)14-9-16(20-19-14)18-17(22)11(2)26-13-6-4-12(5-7-13)21(23)24/h3-9,11H,1-2H3,(H2,18,19,20,22)
InChIKeyJMDJGAQMBKSFDE-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.47
Rot. Bonds6

About N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 56555780) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID56555780
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC NameN-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1ccc(-c2cc(NC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)n[nH]2)s1
InChIInChI=1S/C17H16N4O3S2/c1-10-3-8-15(25-10)14-9-16(20-19-14)18-17(22)11(2)26-13-6-4-12(5-7-13)21(23)24/h3-9,11H,1-2H3,(H2,18,19,20,22)
InChIKeyJMDJGAQMBKSFDE-UHFFFAOYSA-N
XLogP4.47
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-N-(5-methyl-2-pyridinyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 40952784
2-(methylamino)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-nitrobenzamide
CID 56555778
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55360911
2-imidazol-1-yl-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]propanamide
CID 56827512
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
(2S)-2-(4-methylphenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121144

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 56555780) is N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide is Cc1ccc(-c2cc(NC(=O)C(C)Sc3ccc([N+](=O)[O-])cc3)n[nH]2)s1.
What is the InChIKey of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is JMDJGAQMBKSFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-10-3-8-15(25-10)14-9-16(20-19-14)18-17(22)11(2)26-13-6-4-12(5-7-13)21(23)24/h3-9,11H,1-2H3,(H2,18,19,20,22).
What are the key properties of N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 388.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 56555780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).