1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

C25H33N5O3 — CID 10114928

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)
InChIKeyDYRRBMLFLLRLKB-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.23
Rot. Bonds6

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 10114928) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID10114928
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)
InChIKeyDYRRBMLFLLRLKB-UHFFFAOYSA-N
XLogP4.23
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 10114928) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is DYRRBMLFLLRLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 451.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 10114928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).