1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea

C20H21N5O2 — CID 47041302

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)NCC3Cc4ccccc4O3)cn2)n1
InChIInChI=1S/C20H21N5O2/c1-13-9-14(2)25(24-13)19-8-7-16(11-21-19)23-20(26)22-12-17-10-15-5-3-4-6-18(15)27-17/h3-9,11,17H,10,12H2,1-2H3,(H2,22,23,26)
InChIKeyRKPKBCZNBQBYOA-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.01
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea (PubChem CID 47041302) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea
PubChem CID47041302
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea
SMILESCc1cc(C)n(-c2ccc(NC(=O)NCC3Cc4ccccc4O3)cn2)n1
InChIInChI=1S/C20H21N5O2/c1-13-9-14(2)25(24-13)19-8-7-16(11-21-19)23-20(26)22-12-17-10-15-5-3-4-6-18(15)27-17/h3-9,11,17H,10,12H2,1-2H3,(H2,22,23,26)
InChIKeyRKPKBCZNBQBYOA-UHFFFAOYSA-N
XLogP3.01
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea (CID 47041302) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea is Cc1cc(C)n(-c2ccc(NC(=O)NCC3Cc4ccccc4O3)cn2)n1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea?
The InChIKey is RKPKBCZNBQBYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-13-9-14(2)25(24-13)19-8-7-16(11-21-19)23-20(26)22-12-17-10-15-5-3-4-6-18(15)27-17/h3-9,11,17H,10,12H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea has a molecular weight of 363.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 47041302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).