1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea

C37H42N6O — CID 10129114

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C37H42N6O/c1-26-10-16-29(17-11-26)43-35(24-34(40-43)37(2,3)4)39-36(44)38-33-19-18-30(31-8-6-7-9-32(31)33)28-14-12-27(13-15-28)25-42-22-20-41(5)21-23-42/h6-19,24H,20-23,25H2,1-5H3,(H2,38,39,44)
InChIKeyVFEHODIZKYENNZ-UHFFFAOYSA-N
MW586.78 g/mol
LogP7.69
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea (PubChem CID 10129114) has the molecular formula C37H42N6O and a molecular weight of 586.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea
PubChem CID10129114
Molecular FormulaC37H42N6O
Molecular Weight586.78 g/mol
Exact Mass586.34
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C37H42N6O/c1-26-10-16-29(17-11-26)43-35(24-34(40-43)37(2,3)4)39-36(44)38-33-19-18-30(31-8-6-7-9-32(31)33)28-14-12-27(13-15-28)25-42-22-20-41(5)21-23-42/h6-19,24H,20-23,25H2,1-5H3,(H2,38,39,44)
InChIKeyVFEHODIZKYENNZ-UHFFFAOYSA-N
XLogP7.69
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea (CID 10129114) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea?
The InChIKey is VFEHODIZKYENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O/c1-26-10-16-29(17-11-26)43-35(24-34(40-43)37(2,3)4)39-36(44)38-33-19-18-30(31-8-6-7-9-32(31)33)28-14-12-27(13-15-28)25-42-22-20-41(5)21-23-42/h6-19,24H,20-23,25H2,1-5H3,(H2,38,39,44).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea has a molecular weight of 586.78 g/mol, XLogP of 7.69, 6 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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).