N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline

C13H16N4O2S — CID 62189336

IUPACN-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CSc1cnn(C)c1
InChIInChI=1S/C13H16N4O2S/c1-3-14-13-5-4-11(17(18)19)6-10(13)9-20-12-7-15-16(2)8-12/h4-8,14H,3,9H2,1-2H3
InChIKeyDVFPPOYRYITEKK-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.05
Rot. Bonds6

About N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline

N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline (PubChem CID 62189336) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline
PubChem CID62189336
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC NameN-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CSc1cnn(C)c1
InChIInChI=1S/C13H16N4O2S/c1-3-14-13-5-4-11(17(18)19)6-10(13)9-20-12-7-15-16(2)8-12/h4-8,14H,3,9H2,1-2H3
InChIKeyDVFPPOYRYITEKK-UHFFFAOYSA-N
XLogP3.05
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.05
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

N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline
CID 107782257
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide
CID 62169195
2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352694
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
N-ethyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]pyridin-2-amine
CID 62468038
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline
CID 63484994
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline?
The IUPAC name of N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline (CID 62189336) is N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline?
The canonical SMILES for N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CSc1cnn(C)c1.
What is the InChIKey of N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline?
The InChIKey is DVFPPOYRYITEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-14-13-5-4-11(17(18)19)6-10(13)9-20-12-7-15-16(2)8-12/h4-8,14H,3,9H2,1-2H3.
What are the key properties of N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline?
N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline has a molecular weight of 292.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline is sourced from PubChem (CID 62189336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).