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

C28H39N5O3 — CID 10228395

IUPAC1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCCCCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C28H39N5O3/c1-5-6-13-33-26(20-25(31-33)28(2,3)4)30-27(34)29-23-11-12-24(22-10-8-7-9-21(22)23)36-19-16-32-14-17-35-18-15-32/h7-12,20H,5-6,13-19H2,1-4H3,(H2,29,30,34)
InChIKeyDLZPVMJTPYORIX-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.49
Rot. Bonds9

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

1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 10228395) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID10228395
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCCCCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C28H39N5O3/c1-5-6-13-33-26(20-25(31-33)28(2,3)4)30-27(34)29-23-11-12-24(22-10-8-7-9-21(22)23)36-19-16-32-14-17-35-18-15-32/h7-12,20H,5-6,13-19H2,1-4H3,(H2,29,30,34)
InChIKeyDLZPVMJTPYORIX-UHFFFAOYSA-N
XLogP5.49
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 10228395) is 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CCCCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12.
What is the InChIKey of 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is DLZPVMJTPYORIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-5-6-13-33-26(20-25(31-33)28(2,3)4)30-27(34)29-23-11-12-24(22-10-8-7-9-21(22)23)36-19-16-32-14-17-35-18-15-32/h7-12,20H,5-6,13-19H2,1-4H3,(H2,29,30,34).
What are the key properties of 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 493.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 10228395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).