1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea

C19H24N4O2 — CID 97326898

IUPAC1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C2CCC2)nn1C)[C@H]1COc2ccccc21
InChIInChI=1S/C19H24N4O2/c1-12(15-11-25-17-9-4-3-8-14(15)17)20-19(24)21-18-10-16(22-23(18)2)13-6-5-7-13/h3-4,8-10,12-13,15H,5-7,11H2,1-2H3,(H2,20,21,24)/t12-,15+/m0/s1
InChIKeyVDUHIDDXBDKRQJ-SWLSCSKDSA-N
MW340.43 g/mol
LogP3.37
Rot. Bonds4

About 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea

1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea (PubChem CID 97326898) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
PubChem CID97326898
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C2CCC2)nn1C)[C@H]1COc2ccccc21
InChIInChI=1S/C19H24N4O2/c1-12(15-11-25-17-9-4-3-8-14(15)17)20-19(24)21-18-10-16(22-23(18)2)13-6-5-7-13/h3-4,8-10,12-13,15H,5-7,11H2,1-2H3,(H2,20,21,24)/t12-,15+/m0/s1
InChIKeyVDUHIDDXBDKRQJ-SWLSCSKDSA-N
XLogP3.37
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
The IUPAC name of 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea (CID 97326898) is 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea.
What is the SMILES notation for 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
The canonical SMILES for 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea is C[C@H](NC(=O)Nc1cc(C2CCC2)nn1C)[C@H]1COc2ccccc21.
What is the InChIKey of 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
The InChIKey is VDUHIDDXBDKRQJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12(15-11-25-17-9-4-3-8-14(15)17)20-19(24)21-18-10-16(22-23(18)2)13-6-5-7-13/h3-4,8-10,12-13,15H,5-7,11H2,1-2H3,(H2,20,21,24)/t12-,15+/m0/s1.
What are the key properties of 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea?
1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea has a molecular weight of 340.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea is sourced from PubChem (CID 97326898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).