1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine

C14H18N4O4S — CID 97047892

IUPAC1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine
SMILESC[C@H](Nc1ccn(CCS(C)(=O)=O)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4S/c1-11(12-5-3-4-6-13(12)18(19)20)15-14-7-8-17(16-14)9-10-23(2,21)22/h3-8,11H,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyQYJXKVCNTGBYGP-NSHDSACASA-N
MW338.39 g/mol
LogP2.01
Rot. Bonds7

About 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine

1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine (PubChem CID 97047892) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine
PubChem CID97047892
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine
SMILESC[C@H](Nc1ccn(CCS(C)(=O)=O)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O4S/c1-11(12-5-3-4-6-13(12)18(19)20)15-14-7-8-17(16-14)9-10-23(2,21)22/h3-8,11H,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyQYJXKVCNTGBYGP-NSHDSACASA-N
XLogP2.01
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine?
The IUPAC name of 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine (CID 97047892) is 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine?
The canonical SMILES for 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine is C[C@H](Nc1ccn(CCS(C)(=O)=O)n1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine?
The InChIKey is QYJXKVCNTGBYGP-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-11(12-5-3-4-6-13(12)18(19)20)15-14-7-8-17(16-14)9-10-23(2,21)22/h3-8,11H,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine?
1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine has a molecular weight of 338.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-N-[(1S)-1-(2-nitrophenyl)ethyl]pyrazol-3-amine is sourced from PubChem (CID 97047892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).