1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea

C17H20N4O2 — CID 136564551

IUPAC1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
SMILESO=C(Nc1ccnn1C1CCC1)NC1COCc2ccccc21
InChIInChI=1S/C17H20N4O2/c22-17(20-16-8-9-18-21(16)13-5-3-6-13)19-15-11-23-10-12-4-1-2-7-14(12)15/h1-2,4,7-9,13,15H,3,5-6,10-11H2,(H2,19,20,22)
InChIKeyLXGGGQMRPBWQQZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.00
Rot. Bonds3

About 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea

1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea (PubChem CID 136564551) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea.

Molecular Properties

Compound Name1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
PubChem CID136564551
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
SMILESO=C(Nc1ccnn1C1CCC1)NC1COCc2ccccc21
InChIInChI=1S/C17H20N4O2/c22-17(20-16-8-9-18-21(16)13-5-3-6-13)19-15-11-23-10-12-4-1-2-7-14(12)15/h1-2,4,7-9,13,15H,3,5-6,10-11H2,(H2,19,20,22)
InChIKeyLXGGGQMRPBWQQZ-UHFFFAOYSA-N
XLogP3.00
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-cyclopentylpyrazol-3-yl)-2-phenylsulfanylacetamide
CID 31235798
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
The IUPAC name of 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea (CID 136564551) is 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea.
What is the SMILES notation for 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
The canonical SMILES for 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea is O=C(Nc1ccnn1C1CCC1)NC1COCc2ccccc21.
What is the InChIKey of 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
The InChIKey is LXGGGQMRPBWQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(20-16-8-9-18-21(16)13-5-3-6-13)19-15-11-23-10-12-4-1-2-7-14(12)15/h1-2,4,7-9,13,15H,3,5-6,10-11H2,(H2,19,20,22).
What are the key properties of 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea has a molecular weight of 312.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclobutylpyrazol-3-yl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea is sourced from PubChem (CID 136564551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).