1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea

C24H25N5O — CID 25174101

IUPAC1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIInChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
InChIKeyHJWMLCDGRWWLAQ-UHFFFAOYSA-N
MW399.50 g/mol
LogP5.55
Rot. Bonds3

About 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea

1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 25174101) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea
PubChem CID25174101
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIInChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
InChIKeyHJWMLCDGRWWLAQ-UHFFFAOYSA-N
XLogP5.55
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea (CID 25174101) is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1.
What is the InChIKey of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea?
The InChIKey is HJWMLCDGRWWLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea?
1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 399.50 g/mol, XLogP of 5.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 25174101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).