3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine

C16H14N4O2S — CID 2317994

IUPAC3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O2S/c1-11-15(23-14-10-6-5-9-13(14)20(21)22)16(17)19(18-11)12-7-3-2-4-8-12/h2-10H,17H2,1H3
InChIKeyQXGSQQIKZLOJAX-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.82
Rot. Bonds4

About 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine

3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine (PubChem CID 2317994) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine
PubChem CID2317994
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O2S/c1-11-15(23-14-10-6-5-9-13(14)20(21)22)16(17)19(18-11)12-7-3-2-4-8-12/h2-10H,17H2,1H3
InChIKeyQXGSQQIKZLOJAX-UHFFFAOYSA-N
XLogP3.82
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine?
The IUPAC name of 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine (CID 2317994) is 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine is Cc1nn(-c2ccccc2)c(N)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine?
The InChIKey is QXGSQQIKZLOJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-11-15(23-14-10-6-5-9-13(14)20(21)22)16(17)19(18-11)12-7-3-2-4-8-12/h2-10H,17H2,1H3.
What are the key properties of 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine?
3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine has a molecular weight of 326.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 2317994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).