(5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C19H14BrN3O3 — CID 54583043

IUPAC(5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C19H14BrN3O3/c20-18-8-7-17(26-18)19(25)23-15(13-5-1-2-6-16(13)24)10-14(22-23)12-4-3-9-21-11-12/h1-9,11,15,24H,10H2
InChIKeyWNEROHGKDZHSKR-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.13
Rot. Bonds3

About (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 54583043) has the molecular formula C19H14BrN3O3 and a molecular weight of 412.24 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID54583043
Molecular FormulaC19H14BrN3O3
Molecular Weight412.24 g/mol
Exact Mass411.02
IUPAC Name(5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C19H14BrN3O3/c20-18-8-7-17(26-18)19(25)23-15(13-5-1-2-6-16(13)24)10-14(22-23)12-4-3-9-21-11-12/h1-9,11,15,24H,10H2
InChIKeyWNEROHGKDZHSKR-UHFFFAOYSA-N
XLogP4.13
TPSA78.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 54583043) is (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(Br)o1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is WNEROHGKDZHSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3/c20-18-8-7-17(26-18)19(25)23-15(13-5-1-2-6-16(13)24)10-14(22-23)12-4-3-9-21-11-12/h1-9,11,15,24H,10H2.
What are the key properties of (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
(5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 412.24 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 54583043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).