1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea

C27H32N4O3S — CID 87962355

IUPAC1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OC(C=O)C3CCSC3)c3ccccc23)n(C2CC2)n1
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)24-14-25(31(30-24)18-8-9-18)29-26(33)28-21-10-11-22(20-7-5-4-6-19(20)21)34-23(15-32)17-12-13-35-16-17/h4-7,10-11,14-15,17-18,23H,8-9,12-13,16H2,1-3H3,(H2,28,29,33)
InChIKeyNDFMAWVHNYHAEM-UHFFFAOYSA-N
MW492.65 g/mol
LogP6.01
Rot. Bonds7

About 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea

1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea (PubChem CID 87962355) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea
PubChem CID87962355
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OC(C=O)C3CCSC3)c3ccccc23)n(C2CC2)n1
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)24-14-25(31(30-24)18-8-9-18)29-26(33)28-21-10-11-22(20-7-5-4-6-19(20)21)34-23(15-32)17-12-13-35-16-17/h4-7,10-11,14-15,17-18,23H,8-9,12-13,16H2,1-3H3,(H2,28,29,33)
InChIKeyNDFMAWVHNYHAEM-UHFFFAOYSA-N
XLogP6.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea (CID 87962355) is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OC(C=O)C3CCSC3)c3ccccc23)n(C2CC2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
The InChIKey is NDFMAWVHNYHAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-27(2,3)24-14-25(31(30-24)18-8-9-18)29-26(33)28-21-10-11-22(20-7-5-4-6-19(20)21)34-23(15-32)17-12-13-35-16-17/h4-7,10-11,14-15,17-18,23H,8-9,12-13,16H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea?
1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea has a molecular weight of 492.65 g/mol, XLogP of 6.01, 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-oxo-1-(thiolan-3-yl)ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 87962355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).