1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea

C11H11N5O3 — CID 2808865

IUPAC1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea
SMILESCn1nccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O3/c1-15-10(5-6-12-15)14-11(17)13-8-3-2-4-9(7-8)16(18)19/h2-7H,1H3,(H2,13,14,17)
InChIKeyIOJFAOOESHEWSE-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.97
Rot. Bonds3

About 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea

1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea (PubChem CID 2808865) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea
PubChem CID2808865
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea
SMILESCn1nccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O3/c1-15-10(5-6-12-15)14-11(17)13-8-3-2-4-9(7-8)16(18)19/h2-7H,1H3,(H2,13,14,17)
InChIKeyIOJFAOOESHEWSE-UHFFFAOYSA-N
XLogP1.97
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea (CID 2808865) is 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea is Cn1nccc1NC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea?
The InChIKey is IOJFAOOESHEWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-15-10(5-6-12-15)14-11(17)13-8-3-2-4-9(7-8)16(18)19/h2-7H,1H3,(H2,13,14,17).
What are the key properties of 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea?
1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea has a molecular weight of 261.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 2808865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).