[3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

C24H20N4O2S — CID 71081122

IUPAC[3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1N=C(c2cccnc2)CC1C1=C(O)CCC=C1
InChIInChI=1S/C24H20N4O2S/c29-22-11-5-4-10-18(22)21-13-19(17-9-6-12-25-14-17)27-28(21)24(30)20-15-31-23(26-20)16-7-2-1-3-8-16/h1-4,6-10,12,14-15,21,29H,5,11,13H2
InChIKeyBCBKTPISLOMBRU-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.99
Rot. Bonds4

About [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

[3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 71081122) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID71081122
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name[3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1N=C(c2cccnc2)CC1C1=C(O)CCC=C1
InChIInChI=1S/C24H20N4O2S/c29-22-11-5-4-10-18(22)21-13-19(17-9-6-12-25-14-17)27-28(21)24(30)20-15-31-23(26-20)16-7-2-1-3-8-16/h1-4,6-10,12,14-15,21,29H,5,11,13H2
InChIKeyBCBKTPISLOMBRU-UHFFFAOYSA-N
XLogP4.99
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 71081122) is [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccccc2)n1)N1N=C(c2cccnc2)CC1C1=C(O)CCC=C1.
What is the InChIKey of [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is BCBKTPISLOMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-22-11-5-4-10-18(22)21-13-19(17-9-6-12-25-14-17)27-28(21)24(30)20-15-31-23(26-20)16-7-2-1-3-8-16/h1-4,6-10,12,14-15,21,29H,5,11,13H2.
What are the key properties of [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
[3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 428.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxycyclohexa-1,5-dien-1-yl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71081122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).