1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide

C16H20N4O3S — CID 129399358

IUPAC1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(SC[C@H](C)NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C16H20N4O3S/c1-10-5-7-13(8-6-10)24-9-11(2)17-16(21)15-14(20(22)23)12(3)18-19(15)4/h5-8,11H,9H2,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyCZNXYZYSDDQCHW-NSHDSACASA-N
MW348.43 g/mol
LogP2.86
Rot. Bonds6

About 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide

1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide (PubChem CID 129399358) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide
PubChem CID129399358
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(SC[C@H](C)NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C16H20N4O3S/c1-10-5-7-13(8-6-10)24-9-11(2)17-16(21)15-14(20(22)23)12(3)18-19(15)4/h5-8,11H,9H2,1-4H3,(H,17,21)/t11-/m0/s1
InChIKeyCZNXYZYSDDQCHW-NSHDSACASA-N
XLogP2.86
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.86
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-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 97331216
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 122158014
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862
propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 46657344
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 64913929
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
CID 45156993
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119598125
N-(2,3-dimethylphenyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480602
1-ethyl-3-methyl-N-(4-methylphenyl)-4-nitro-N-propan-2-ylpyrazole-5-carboxamide
CID 75516261
4-bromo-N-[1-[di(propan-2-yl)amino]propan-2-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 4771153

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide (CID 129399358) is 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide is Cc1ccc(SC[C@H](C)NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide?
The InChIKey is CZNXYZYSDDQCHW-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-5-7-13(8-6-10)24-9-11(2)17-16(21)15-14(20(22)23)12(3)18-19(15)4/h5-8,11H,9H2,1-4H3,(H,17,21)/t11-/m0/s1.
What are the key properties of 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide?
1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 129399358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).