N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C20H19ClN4O3S — CID 19528443

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN4O3S/c1-12-19(25(27)28)13(2)24(23-12)14(3)20(26)22-17-6-4-5-7-18(17)29-16-10-8-15(21)9-11-16/h4-11,14H,1-3H3,(H,22,26)
InChIKeyJASBGJHJBQAGNS-UHFFFAOYSA-N
MW430.92 g/mol
LogP5.41
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528443) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19528443
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN4O3S/c1-12-19(25(27)28)13(2)24(23-12)14(3)20(26)22-17-6-4-5-7-18(17)29-16-10-8-15(21)9-11-16/h4-11,14H,1-3H3,(H,22,26)
InChIKeyJASBGJHJBQAGNS-UHFFFAOYSA-N
XLogP5.41
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.41
H-Bond Donors ≤ 51
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

N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19529280
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
2-(4-bromo-5-methylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]propanamide
CID 19535361
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 19538711
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19584490

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19528443) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is JASBGJHJBQAGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-12-19(25(27)28)13(2)24(23-12)14(3)20(26)22-17-6-4-5-7-18(17)29-16-10-8-15(21)9-11-16/h4-11,14H,1-3H3,(H,22,26).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 430.92 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).