1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea

C20H21N5O3 — CID 10970903

IUPAC1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H21N5O3/c1-20(2,3)17-13-18(22-19(26)21-14-8-5-4-6-9-14)24(23-17)15-10-7-11-16(12-15)25(27)28/h4-13H,1-3H3,(H2,21,22,26)
InChIKeyCAAUAHMTZOTHGG-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.72
Rot. Bonds4

About 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea

1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea (PubChem CID 10970903) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea
PubChem CID10970903
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H21N5O3/c1-20(2,3)17-13-18(22-19(26)21-14-8-5-4-6-9-14)24(23-17)15-10-7-11-16(12-15)25(27)28/h4-13H,1-3H3,(H2,21,22,26)
InChIKeyCAAUAHMTZOTHGG-UHFFFAOYSA-N
XLogP4.72
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.72
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-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea (CID 10970903) is 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea is CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea?
The InChIKey is CAAUAHMTZOTHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-20(2,3)17-13-18(22-19(26)21-14-8-5-4-6-9-14)24(23-17)15-10-7-11-16(12-15)25(27)28/h4-13H,1-3H3,(H2,21,22,26).
What are the key properties of 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea?
1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea has a molecular weight of 379.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-phenylurea is sourced from PubChem (CID 10970903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).