1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea

C25H26N4O — CID 23646852

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C25H26N4O/c1-17-12-14-19(15-13-17)29-23(16-22(28-29)25(2,3)4)27-24(30)26-21-11-7-9-18-8-5-6-10-20(18)21/h5-16H,1-4H3,(H2,26,27,30)
InChIKeyRHSMFYIHIIADSH-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.28
Rot. Bonds3

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 23646852) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
PubChem CID23646852
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C25H26N4O/c1-17-12-14-19(15-13-17)29-23(16-22(28-29)25(2,3)4)27-24(30)26-21-11-7-9-18-8-5-6-10-20(18)21/h5-16H,1-4H3,(H2,26,27,30)
InChIKeyRHSMFYIHIIADSH-UHFFFAOYSA-N
XLogP6.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 23646852) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
The InChIKey is RHSMFYIHIIADSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-17-12-14-19(15-13-17)29-23(16-22(28-29)25(2,3)4)27-24(30)26-21-11-7-9-18-8-5-6-10-20(18)21/h5-16H,1-4H3,(H2,26,27,30).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 398.51 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 23646852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).