3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea

C22H24N4O2 — CID 97001820

IUPAC3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)N[C@H]1COc2ccccc21
InChIInChI=1S/C22H24N4O2/c1-15-19(16(2)26(24-15)17-9-5-4-6-10-17)13-25(3)22(27)23-20-14-28-21-12-8-7-11-18(20)21/h4-12,20H,13-14H2,1-3H3,(H,23,27)/t20-/m0/s1
InChIKeyQVFFQOFQZDIAMM-FQEVSTJZSA-N
MW376.46 g/mol
LogP3.76
Rot. Bonds4

About 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea

3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea (PubChem CID 97001820) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
PubChem CID97001820
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)N[C@H]1COc2ccccc21
InChIInChI=1S/C22H24N4O2/c1-15-19(16(2)26(24-15)17-9-5-4-6-10-17)13-25(3)22(27)23-20-14-28-21-12-8-7-11-18(20)21/h4-12,20H,13-14H2,1-3H3,(H,23,27)/t20-/m0/s1
InChIKeyQVFFQOFQZDIAMM-FQEVSTJZSA-N
XLogP3.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea (CID 97001820) is 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)N[C@H]1COc2ccccc21.
What is the InChIKey of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
The InChIKey is QVFFQOFQZDIAMM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-19(16(2)26(24-15)17-9-5-4-6-10-17)13-25(3)22(27)23-20-14-28-21-12-8-7-11-18(20)21/h4-12,20H,13-14H2,1-3H3,(H,23,27)/t20-/m0/s1.
What are the key properties of 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea?
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea has a molecular weight of 376.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 97001820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).