3-(4-methylpyrazol-1-yl)-5-nitroaniline

C10H10N4O2 — CID 80853172

IUPAC3-(4-methylpyrazol-1-yl)-5-nitroaniline
SMILESCc1cnn(-c2cc(N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C10H10N4O2/c1-7-5-12-13(6-7)9-2-8(11)3-10(4-9)14(15)16/h2-6H,11H2,1H3
InChIKeyIALNDVHHSANMKM-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.67
Rot. Bonds2

About 3-(4-methylpyrazol-1-yl)-5-nitroaniline

3-(4-methylpyrazol-1-yl)-5-nitroaniline (PubChem CID 80853172) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-5-nitroaniline
PubChem CID80853172
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name3-(4-methylpyrazol-1-yl)-5-nitroaniline
SMILESCc1cnn(-c2cc(N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C10H10N4O2/c1-7-5-12-13(6-7)9-2-8(11)3-10(4-9)14(15)16/h2-6H,11H2,1H3
InChIKeyIALNDVHHSANMKM-UHFFFAOYSA-N
XLogP1.67
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-fluoro-5-(4-methylpyrazol-1-yl)aniline
CID 80751942
1-(3-amino-5-nitrophenyl)pyrazole-3-carboxamide
CID 80867849
[5-(4-methylpyrazol-1-yl)-2-nitrophenyl]methanol
CID 114057810
3,5-dichloro-4-(4-methylpyrazol-1-yl)aniline
CID 106890907
3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline
CID 165472756
1-(3-amino-5-methylphenyl)pyrazole-4-carboxylic acid
CID 69299504
3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
ethane;1-(3-fluoro-5-methylphenyl)-4-methylpyrazole
CID 145347331
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278
4-fluoro-1-(3-nitrophenyl)pyrazole
CID 134957783
CID 154687621
CID 154687621

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)-5-nitroaniline?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-5-nitroaniline (CID 80853172) is 3-(4-methylpyrazol-1-yl)-5-nitroaniline.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-5-nitroaniline?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-5-nitroaniline is Cc1cnn(-c2cc(N)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-5-nitroaniline?
The InChIKey is IALNDVHHSANMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-7-5-12-13(6-7)9-2-8(11)3-10(4-9)14(15)16/h2-6H,11H2,1H3.
What are the key properties of 3-(4-methylpyrazol-1-yl)-5-nitroaniline?
3-(4-methylpyrazol-1-yl)-5-nitroaniline has a molecular weight of 218.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-5-nitroaniline is sourced from PubChem (CID 80853172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).