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

C19H16BrN3O2S — CID 89256949

IUPAC(2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(C1=CCC(Br)S1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C19H16BrN3O2S/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/h1-7,9,11,15,18,24H,8,10H2
InChIKeyZAYPAIXBMWIPRF-UHFFFAOYSA-N
MW430.33 g/mol
LogP4.21
Rot. Bonds3

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

(2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 89256949) has the molecular formula C19H16BrN3O2S and a molecular weight of 430.33 g/mol. Its IUPAC name is (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID89256949
Molecular FormulaC19H16BrN3O2S
Molecular Weight430.33 g/mol
Exact Mass429.01
IUPAC Name(2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(C1=CCC(Br)S1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C19H16BrN3O2S/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/h1-7,9,11,15,18,24H,8,10H2
InChIKeyZAYPAIXBMWIPRF-UHFFFAOYSA-N
XLogP4.21
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 89256949) is (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(C1=CCC(Br)S1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is ZAYPAIXBMWIPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S/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/h1-7,9,11,15,18,24H,8,10H2.
What are the key properties of (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
(2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 430.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2,3-dihydrothiophen-5-yl)-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 89256949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).