3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide

C19H16BrN3O2 — CID 47081921

IUPAC3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
SMILESO=C(NCC1Cc2ccccc2O1)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C19H16BrN3O2/c20-15-10-22-23(12-15)16-6-3-5-14(8-16)19(24)21-11-17-9-13-4-1-2-7-18(13)25-17/h1-8,10,12,17H,9,11H2,(H,21,24)
InChIKeyGSSSHEWGFLZSRG-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.37
Rot. Bonds4

About 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide

3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide (PubChem CID 47081921) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
PubChem CID47081921
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
SMILESO=C(NCC1Cc2ccccc2O1)c1cccc(-n2cc(Br)cn2)c1
InChIInChI=1S/C19H16BrN3O2/c20-15-10-22-23(12-15)16-6-3-5-14(8-16)19(24)21-11-17-9-13-4-1-2-7-18(13)25-17/h1-8,10,12,17H,9,11H2,(H,21,24)
InChIKeyGSSSHEWGFLZSRG-UHFFFAOYSA-N
XLogP3.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide (CID 47081921) is 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide is O=C(NCC1Cc2ccccc2O1)c1cccc(-n2cc(Br)cn2)c1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide?
The InChIKey is GSSSHEWGFLZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c20-15-10-22-23(12-15)16-6-3-5-14(8-16)19(24)21-11-17-9-13-4-1-2-7-18(13)25-17/h1-8,10,12,17H,9,11H2,(H,21,24).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide?
3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide has a molecular weight of 398.26 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide is sourced from PubChem (CID 47081921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).