1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea

C28H38N4O3 — CID 18628985

IUPAC1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea
SMILESCC(C)n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCC2CCOCC2)c2ccccc12
InChIInChI=1S/C28H38N4O3/c1-19(2)32-26(18-25(31-32)28(3,4)5)30-27(33)29-23-10-11-24(22-9-7-6-8-21(22)23)35-17-14-20-12-15-34-16-13-20/h6-11,18-20H,12-17H2,1-5H3,(H2,29,30,33)
InChIKeyOPAZFBRVXIJTCN-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.75
Rot. Bonds7

About 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea

1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea (PubChem CID 18628985) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea
PubChem CID18628985
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea
SMILESCC(C)n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCC2CCOCC2)c2ccccc12
InChIInChI=1S/C28H38N4O3/c1-19(2)32-26(18-25(31-32)28(3,4)5)30-27(33)29-23-10-11-24(22-9-7-6-8-21(22)23)35-17-14-20-12-15-34-16-13-20/h6-11,18-20H,12-17H2,1-5H3,(H2,29,30,33)
InChIKeyOPAZFBRVXIJTCN-UHFFFAOYSA-N
XLogP6.75
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
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1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
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1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(diethylaminomethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea (CID 18628985) is 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea is CC(C)n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCC2CCOCC2)c2ccccc12.
What is the InChIKey of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea?
The InChIKey is OPAZFBRVXIJTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-19(2)32-26(18-25(31-32)28(3,4)5)30-27(33)29-23-10-11-24(22-9-7-6-8-21(22)23)35-17-14-20-12-15-34-16-13-20/h6-11,18-20H,12-17H2,1-5H3,(H2,29,30,33).
What are the key properties of 1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea?
1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea has a molecular weight of 478.64 g/mol, XLogP of 6.75, 7 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-propan-2-ylpyrazol-5-yl)-3-[4-[2-(oxan-4-yl)ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 18628985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).