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

C24H23N5O3 — CID 25210519

IUPAC1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C24H23N5O3/c1-24(2,3)21-15-22(28(27-21)17-10-7-11-18(14-17)29(31)32)26-23(30)25-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,1-3H3,(H2,25,26,30)
InChIKeyGYFKBVBCLVBDJM-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.88
Rot. Bonds4

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

1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 25210519) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
PubChem CID25210519
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C24H23N5O3/c1-24(2,3)21-15-22(28(27-21)17-10-7-11-18(14-17)29(31)32)26-23(30)25-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,1-3H3,(H2,25,26,30)
InChIKeyGYFKBVBCLVBDJM-UHFFFAOYSA-N
XLogP5.88
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.88
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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Related Compounds

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-naphthalen-1-ylurea
CID 23646852
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 25174101
1-(3-tert-Butyl-1-(3-nitrophenyl)-1H-pyrazol-5-yl)-3-phenylurea
CID 10970903
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea
CID 11548274
2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenyl)acetamide
CID 21867310
1-(3-tert-butyl-1-(3-((1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)methyl)phenyl)-1H-pyrazol-5-yl)-3-(naphthalen-1-yl)urea
CID 21867330
1-[3-(1-Methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-phenylurea
CID 9929486
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-naphthalen-1-ylurea
CID 10883516
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(2,3-dimethylphenyl)urea
CID 10893814
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-naphthalen-2-ylurea
CID 10915990
1-[3-Tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-phenylurea
CID 10980967
1-[3-Tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-phenylurea
CID 11057182

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 25210519) is 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
The InChIKey is GYFKBVBCLVBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-24(2,3)21-15-22(28(27-21)17-10-7-11-18(14-17)29(31)32)26-23(30)25-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,1-3H3,(H2,25,26,30).
What are the key properties of 1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
1-[3-tert-butyl-1-(3-nitrophenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 429.48 g/mol, XLogP of 5.88, 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-naphthalen-1-ylurea is sourced from PubChem (CID 25210519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).