2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide

C21H21N5O5S — CID 19528513

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
SMILESCc1ccc(Sc2cc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21N5O5S/c1-12-5-7-18(8-6-12)32-19-10-16(9-17(11-19)25(28)29)22-21(27)15(4)24-14(3)20(26(30)31)13(2)23-24/h5-11,15H,1-4H3,(H,22,27)
InChIKeyYXCNWOYWAOXRPZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.98
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide (PubChem CID 19528513) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
PubChem CID19528513
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
SMILESCc1ccc(Sc2cc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21N5O5S/c1-12-5-7-18(8-6-12)32-19-10-16(9-17(11-19)25(28)29)22-21(27)15(4)24-14(3)20(26(30)31)13(2)23-24/h5-11,15H,1-4H3,(H,22,27)
InChIKeyYXCNWOYWAOXRPZ-UHFFFAOYSA-N
XLogP4.98
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528541
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 4688782

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide (CID 19528513) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide is Cc1ccc(Sc2cc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?
The InChIKey is YXCNWOYWAOXRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-12-5-7-18(8-6-12)32-19-10-16(9-17(11-19)25(28)29)22-21(27)15(4)24-14(3)20(26(30)31)13(2)23-24/h5-11,15H,1-4H3,(H,22,27).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide has a molecular weight of 455.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide is sourced from PubChem (CID 19528513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).