N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline

C11H12N4O2S — CID 80891805

IUPACN-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
SMILESCNc1cc(Sc2cnn(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O2S/c1-12-8-3-9(15(16)17)5-10(4-8)18-11-6-13-14(2)7-11/h3-7,12H,1-2H3
InChIKeyMQRNGIBAJNFUNW-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.52
Rot. Bonds4

About N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline

N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline (PubChem CID 80891805) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
PubChem CID80891805
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC NameN-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
SMILESCNc1cc(Sc2cnn(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O2S/c1-12-8-3-9(15(16)17)5-10(4-8)18-11-6-13-14(2)7-11/h3-7,12H,1-2H3
InChIKeyMQRNGIBAJNFUNW-UHFFFAOYSA-N
XLogP2.52
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.52
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

4-(3-Fluoro-2-nitrophenyl)sulfanyl-1-methylpyrazole
CID 55100946
3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 61350253
3-Fluoro-5-(1-methylpyrazol-4-yl)sulfanylaniline
CID 61384618
4-(3-Fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole
CID 80749293
3-fluoro-5-nitro-N-(3-pyrazol-1-ylpropyl)aniline
CID 104446452
N-[(1-ethylpyrazol-4-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334523
3-fluoro-5-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 107334720
1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine
CID 17800199
1-N-[2-(2-methylpyrazol-2-ium-1-yl)ethyl]-2-methylsulfanyl-5-nitrobenzene-1,4-diamine bromide
CID 18413427
1-Isopropyl-4-((4-nitrophenyl)sulfonyl)-1H-pyrazole
CID 90135634
4-[(4-Nitrophenyl)sulfonyl]-1-propyl-1H-pyrazole
CID 90136575
3-Methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole
CID 134507873

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline?
The IUPAC name of N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline (CID 80891805) is N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline.
What is the SMILES notation for N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline?
The canonical SMILES for N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline is CNc1cc(Sc2cnn(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline?
The InChIKey is MQRNGIBAJNFUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-12-8-3-9(15(16)17)5-10(4-8)18-11-6-13-14(2)7-11/h3-7,12H,1-2H3.
What are the key properties of N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline?
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline has a molecular weight of 264.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 80891805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).