2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline

C14H18N4O2S — CID 107352694

IUPAC2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CSc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2S/c1-3-7-15-14-11(5-4-6-13(14)18(19)20)10-21-12-8-16-17(2)9-12/h4-6,8-9,15H,3,7,10H2,1-2H3
InChIKeyPXGSEQOLYQGRGK-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.44
Rot. Bonds7

About 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline

2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline (PubChem CID 107352694) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
PubChem CID107352694
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
SMILESCCCNc1c(CSc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2S/c1-3-7-15-14-11(5-4-6-13(14)18(19)20)10-21-12-8-16-17(2)9-12/h4-6,8-9,15H,3,7,10H2,1-2H3
InChIKeyPXGSEQOLYQGRGK-UHFFFAOYSA-N
XLogP3.44
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.44
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

2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352852
2-[(2-methylfuran-3-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107782337
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650
N-ethyl-4-[(1-methylpyrazol-4-yl)sulfanylmethyl]-2-nitroaniline
CID 62189155
N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline
CID 62189336
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
CID 107351735
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
CID 107352802
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline (CID 107352694) is 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline is CCCNc1c(CSc2cnn(C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
The InChIKey is PXGSEQOLYQGRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-7-15-14-11(5-4-6-13(14)18(19)20)10-21-12-8-16-17(2)9-12/h4-6,8-9,15H,3,7,10H2,1-2H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline?
2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline has a molecular weight of 306.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline is sourced from PubChem (CID 107352694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).