N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline

C14H18N4O4S — CID 100670221

IUPACN-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline
SMILESCc1cc(C[C@@H](C)Nc2ccc([N+](=O)[O-])cc2S(C)(=O)=O)n[nH]1
InChIInChI=1S/C14H18N4O4S/c1-9(6-11-7-10(2)16-17-11)15-13-5-4-12(18(19)20)8-14(13)23(3,21)22/h4-5,7-9,15H,6H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyCZCAQMIHPCPSJA-SECBINFHSA-N
MW338.39 g/mol
LogP2.07
Rot. Bonds6

About N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline

N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline (PubChem CID 100670221) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline
PubChem CID100670221
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline
SMILESCc1cc(C[C@@H](C)Nc2ccc([N+](=O)[O-])cc2S(C)(=O)=O)n[nH]1
InChIInChI=1S/C14H18N4O4S/c1-9(6-11-7-10(2)16-17-11)15-13-5-4-12(18(19)20)8-14(13)23(3,21)22/h4-5,7-9,15H,6H2,1-3H3,(H,16,17)/t9-/m1/s1
InChIKeyCZCAQMIHPCPSJA-SECBINFHSA-N
XLogP2.07
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.07
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

6-ethyl-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133378132
2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline
CID 99858263
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 64644430
5-bromo-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]pyrimidin-2-amine
CID 133378217
2,4-dinitro-N-(1-triethoxysilylpropan-2-yl)aniline
CID 88923083
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
2-iodo-N-(4-methylpentan-2-yl)-4-nitroaniline
CID 66093267
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
2-N-(2-iodo-4-nitrophenyl)propane-1,2-diamine
CID 66093085

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline (CID 100670221) is N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline is Cc1cc(C[C@@H](C)Nc2ccc([N+](=O)[O-])cc2S(C)(=O)=O)n[nH]1.
What is the InChIKey of N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline?
The InChIKey is CZCAQMIHPCPSJA-SECBINFHSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-9(6-11-7-10(2)16-17-11)15-13-5-4-12(18(19)20)8-14(13)23(3,21)22/h4-5,7-9,15H,6H2,1-3H3,(H,16,17)/t9-/m1/s1.
What are the key properties of N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline?
N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline has a molecular weight of 338.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 100670221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).