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

C27H35N5O3 — CID 18628988

IUPAC1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CC2)n1
InChIInChI=1S/C27H35N5O3/c1-27(2,3)24-18-25(32(30-24)19-8-9-19)29-26(33)28-22-10-11-23(21-7-5-4-6-20(21)22)35-17-14-31-12-15-34-16-13-31/h4-7,10-11,18-19H,8-9,12-17H2,1-3H3,(H2,28,29,33)
InChIKeySTTZQLXZVRXYGM-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.02
Rot. Bonds7

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

1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 18628988) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID18628988
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CC2)n1
InChIInChI=1S/C27H35N5O3/c1-27(2,3)24-18-25(32(30-24)19-8-9-19)29-26(33)28-22-10-11-23(21-7-5-4-6-20(21)22)35-17-14-31-12-15-34-16-13-31/h4-7,10-11,18-19H,8-9,12-17H2,1-3H3,(H2,28,29,33)
InChIKeySTTZQLXZVRXYGM-UHFFFAOYSA-N
XLogP5.02
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.02
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-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 18628988) is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(C2CC2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is STTZQLXZVRXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-27(2,3)24-18-25(32(30-24)19-8-9-19)29-26(33)28-22-10-11-23(21-7-5-4-6-20(21)22)35-17-14-31-12-15-34-16-13-31/h4-7,10-11,18-19H,8-9,12-17H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 477.61 g/mol, XLogP of 5.02, 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-cyclopropylpyrazol-5-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 18628988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).