4-(1-methylpyrazol-3-yl)-2-nitroaniline

C10H10N4O2 — CID 129245750

IUPAC4-(1-methylpyrazol-3-yl)-2-nitroaniline
SMILESCn1ccc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H10N4O2/c1-13-5-4-9(12-13)7-2-3-8(11)10(6-7)14(15)16/h2-6H,11H2,1H3
InChIKeyDDFZWYHSIIRISP-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.58
Rot. Bonds2

About 4-(1-methylpyrazol-3-yl)-2-nitroaniline

4-(1-methylpyrazol-3-yl)-2-nitroaniline (PubChem CID 129245750) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-(1-methylpyrazol-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(1-methylpyrazol-3-yl)-2-nitroaniline
PubChem CID129245750
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name4-(1-methylpyrazol-3-yl)-2-nitroaniline
SMILESCn1ccc(-c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H10N4O2/c1-13-5-4-9(12-13)7-2-3-8(11)10(6-7)14(15)16/h2-6H,11H2,1H3
InChIKeyDDFZWYHSIIRISP-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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

4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2-ethyl-4-(1-methylpyrazol-3-yl)aniline
CID 103131564
4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline
CID 21103204
3-[5-(4-fluorophenyl)-2-nitrophenyl]-1-methylpyrazole
CID 169043520
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
CID 62722151
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline
CID 115472501
2-nitro-4-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)aniline
CID 103293855
4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
CID 62711941
2-nitro-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)aniline
CID 60836051

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-3-yl)-2-nitroaniline?
The IUPAC name of 4-(1-methylpyrazol-3-yl)-2-nitroaniline (CID 129245750) is 4-(1-methylpyrazol-3-yl)-2-nitroaniline.
What is the SMILES notation for 4-(1-methylpyrazol-3-yl)-2-nitroaniline?
The canonical SMILES for 4-(1-methylpyrazol-3-yl)-2-nitroaniline is Cn1ccc(-c2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(1-methylpyrazol-3-yl)-2-nitroaniline?
The InChIKey is DDFZWYHSIIRISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-13-5-4-9(12-13)7-2-3-8(11)10(6-7)14(15)16/h2-6H,11H2,1H3.
What are the key properties of 4-(1-methylpyrazol-3-yl)-2-nitroaniline?
4-(1-methylpyrazol-3-yl)-2-nitroaniline has a molecular weight of 218.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-3-yl)-2-nitroaniline is sourced from PubChem (CID 129245750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).