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

C30H41N5O3 — CID 11005825

IUPAC1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CCCCC2)n1
InChIInChI=1S/C30H41N5O3/c1-30(2,3)27-21-28(35(33-27)22-9-5-4-6-10-22)32-29(36)31-25-13-14-26(24-12-8-7-11-23(24)25)38-20-17-34-15-18-37-19-16-34/h7-8,11-14,21-22H,4-6,9-10,15-20H2,1-3H3,(H2,31,32,36)
InChIKeyNKFKNLAAVAGPER-UHFFFAOYSA-N
MW519.69 g/mol
LogP6.19
Rot. Bonds7

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

1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 11005825) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID11005825
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Name1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CCCCC2)n1
InChIInChI=1S/C30H41N5O3/c1-30(2,3)27-21-28(35(33-27)22-9-5-4-6-10-22)32-29(36)31-25-13-14-26(24-12-8-7-11-23(24)25)38-20-17-34-15-18-37-19-16-34/h7-8,11-14,21-22H,4-6,9-10,15-20H2,1-3H3,(H2,31,32,36)
InChIKeyNKFKNLAAVAGPER-UHFFFAOYSA-N
XLogP6.19
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.19
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-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 11005825) is 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CCCCC2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is NKFKNLAAVAGPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-30(2,3)27-21-28(35(33-27)22-9-5-4-6-10-22)32-29(36)31-25-13-14-26(24-12-8-7-11-23(24)25)38-20-17-34-15-18-37-19-16-34/h7-8,11-14,21-22H,4-6,9-10,15-20H2,1-3H3,(H2,31,32,36).
What are the key properties of 1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-(3-tert-butyl-1-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 519.69 g/mol, XLogP of 6.19, 7 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-cyclohexylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 11005825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).