1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea

C36H48N6O3 — CID 22147161

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCCN(CC)CC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)CCO1
InChIInChI=1S/C36H48N6O3/c1-7-40(8-2)24-28-25-41(19-21-44-28)20-22-45-32-18-17-31(29-11-9-10-12-30(29)32)37-35(43)38-34-23-33(36(4,5)6)39-42(34)27-15-13-26(3)14-16-27/h9-18,23,28H,7-8,19-22,24-25H2,1-6H3,(H2,37,38,43)
InChIKeyCSCOVCDKPWWGPP-UHFFFAOYSA-N
MW612.82 g/mol
LogP6.70
Rot. Bonds11

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea (PubChem CID 22147161) has the molecular formula C36H48N6O3 and a molecular weight of 612.82 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
PubChem CID22147161
Molecular FormulaC36H48N6O3
Molecular Weight612.82 g/mol
Exact Mass612.38
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCCN(CC)CC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)CCO1
InChIInChI=1S/C36H48N6O3/c1-7-40(8-2)24-28-25-41(19-21-44-28)20-22-45-32-18-17-31(29-11-9-10-12-30(29)32)37-35(43)38-34-23-33(36(4,5)6)39-42(34)27-15-13-26(3)14-16-27/h9-18,23,28H,7-8,19-22,24-25H2,1-6H3,(H2,37,38,43)
InChIKeyCSCOVCDKPWWGPP-UHFFFAOYSA-N
XLogP6.70
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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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-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea (CID 22147161) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea is CCN(CC)CC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)CCO1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The InChIKey is CSCOVCDKPWWGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O3/c1-7-40(8-2)24-28-25-41(19-21-44-28)20-22-45-32-18-17-31(29-11-9-10-12-30(29)32)37-35(43)38-34-23-33(36(4,5)6)39-42(34)27-15-13-26(3)14-16-27/h9-18,23,28H,7-8,19-22,24-25H2,1-6H3,(H2,37,38,43).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea has a molecular weight of 612.82 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 22147161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).