1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea

C12H13N5O3 — CID 4521028

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea
SMILESCc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C12H13N5O3/c1-8-7-11(16(2)15-8)14-12(18)13-9-5-3-4-6-10(9)17(19)20/h3-7H,1-2H3,(H2,13,14,18)
InChIKeyHPGYAYPGDXPUTQ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.28
Rot. Bonds3

About 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea

1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea (PubChem CID 4521028) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea
PubChem CID4521028
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea
SMILESCc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C12H13N5O3/c1-8-7-11(16(2)15-8)14-12(18)13-9-5-3-4-6-10(9)17(19)20/h3-7H,1-2H3,(H2,13,14,18)
InChIKeyHPGYAYPGDXPUTQ-UHFFFAOYSA-N
XLogP2.28
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.28
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-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea (CID 4521028) is 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea is Cc1cc(NC(=O)Nc2ccccc2[N+](=O)[O-])n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
The InChIKey is HPGYAYPGDXPUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-7-11(16(2)15-8)14-12(18)13-9-5-3-4-6-10(9)17(19)20/h3-7H,1-2H3,(H2,13,14,18).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea?
1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea has a molecular weight of 275.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-(2-nitrophenyl)urea is sourced from PubChem (CID 4521028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).