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

C31H37N5O3 — CID 11731112

IUPAC1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C31H37N5O3/c1-31(2,3)28-21-29(36(34-28)22-23-9-5-4-6-10-23)33-30(37)32-26-13-14-27(25-12-8-7-11-24(25)26)39-20-17-35-15-18-38-19-16-35/h4-14,21H,15-20,22H2,1-3H3,(H2,32,33,37)
InChIKeyFIHZNFAKBXOOND-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.74
Rot. Bonds8

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

1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 11731112) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID11731112
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(Cc2ccccc2)n1
InChIInChI=1S/C31H37N5O3/c1-31(2,3)28-21-29(36(34-28)22-23-9-5-4-6-10-23)33-30(37)32-26-13-14-27(25-12-8-7-11-24(25)26)39-20-17-35-15-18-38-19-16-35/h4-14,21H,15-20,22H2,1-3H3,(H2,32,33,37)
InChIKeyFIHZNFAKBXOOND-UHFFFAOYSA-N
XLogP5.74
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 11731112) is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is FIHZNFAKBXOOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-31(2,3)28-21-29(36(34-28)22-23-9-5-4-6-10-23)33-30(37)32-26-13-14-27(25-12-8-7-11-24(25)26)39-20-17-35-15-18-38-19-16-35/h4-14,21H,15-20,22H2,1-3H3,(H2,32,33,37).
What are the key properties of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 527.67 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 11731112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).