[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone

C23H25ClN4O5S — CID 136500679

IUPAC[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CCS(O)(O)CC2)cc1)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C23H25ClN4O5S/c24-18-11-16(20(29)12-21(18)30)22-17-13-28(6-5-19(17)25-26-22)23(31)14-1-3-15(4-2-14)27-7-9-34(32,33)10-8-27/h1-4,11-12,29-30,32-33H,5-10,13H2,(H,25,26)
InChIKeyWGRDRARPBRLLDT-UHFFFAOYSA-N
MW505.00 g/mol
LogP3.91
Rot. Bonds3

About [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone

[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone (PubChem CID 136500679) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone
PubChem CID136500679
Molecular FormulaC23H25ClN4O5S
Molecular Weight505.00 g/mol
Exact Mass504.12
IUPAC Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CCS(O)(O)CC2)cc1)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C23H25ClN4O5S/c24-18-11-16(20(29)12-21(18)30)22-17-13-28(6-5-19(17)25-26-22)23(31)14-1-3-15(4-2-14)27-7-9-34(32,33)10-8-27/h1-4,11-12,29-30,32-33H,5-10,13H2,(H,25,26)
InChIKeyWGRDRARPBRLLDT-UHFFFAOYSA-N
XLogP3.91
TPSA133.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone with MolForge

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Related Compounds

[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
CID 136500667
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 136500586
[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanone
CID 136500480
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-chloro-1H-indol-2-yl)methanone
CID 136500492
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 136500445
2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride
CID 136500552
3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 136500525
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
CID 136500482
2-[4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]isoindole-1,3-dione
CID 108750167
(3-morpholin-4-ylphenyl)-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 31074876
1-[4-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]phenyl]ethanone
CID 42455062
(3-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone?
The IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone (CID 136500679) is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone.
What is the SMILES notation for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone?
The canonical SMILES for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone is O=C(c1ccc(N2CCS(O)(O)CC2)cc1)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1.
What is the InChIKey of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone?
The InChIKey is WGRDRARPBRLLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c24-18-11-16(20(29)12-21(18)30)22-17-13-28(6-5-19(17)25-26-22)23(31)14-1-3-15(4-2-14)27-7-9-34(32,33)10-8-27/h1-4,11-12,29-30,32-33H,5-10,13H2,(H,25,26).
What are the key properties of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone?
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone has a molecular weight of 505.00 g/mol, XLogP of 3.91, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone is sourced from PubChem (CID 136500679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).