1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine

C12H14N4O2S — CID 103079739

IUPAC1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCSc2ccccc2)n1
InChIInChI=1S/C12H14N4O2S/c1-15-9-11(16(17)18)12(14-15)13-7-8-19-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyOEQULMAKXQJDTR-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.53
Rot. Bonds6

About 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine

1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine (PubChem CID 103079739) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
PubChem CID103079739
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCCSc2ccccc2)n1
InChIInChI=1S/C12H14N4O2S/c1-15-9-11(16(17)18)12(14-15)13-7-8-19-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyOEQULMAKXQJDTR-UHFFFAOYSA-N
XLogP2.53
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
CID 103079907
1-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-3-amine
CID 103080049
2,4-dimethyl-6-(2-phenylsulfanylethylamino)-1,2,4-triazine-3,5-dione
CID 60667143
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
2-chloro-6-methyl-5-nitro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
CID 106193078
2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 115585673
2-[2-[(1-methyl-4-nitropyrazol-3-yl)amino]ethoxy]acetamide
CID 106239305
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine (CID 103079739) is 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCCSc2ccccc2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine?
The InChIKey is OEQULMAKXQJDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-15-9-11(16(17)18)12(14-15)13-7-8-19-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14).
What are the key properties of 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine?
1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine has a molecular weight of 278.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine is sourced from PubChem (CID 103079739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).