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

C18H16ClN3O3S — CID 136500667

IUPAC[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)s1
InChIInChI=1S/C18H16ClN3O3S/c1-9-2-3-16(26-9)18(25)22-5-4-13-11(8-22)17(21-20-13)10-6-12(19)15(24)7-14(10)23/h2-3,6-7,23-24H,4-5,8H2,1H3,(H,20,21)
InChIKeyIZYMODQSCIMPSN-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.71
Rot. Bonds2

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

[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 136500667) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID136500667
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)s1
InChIInChI=1S/C18H16ClN3O3S/c1-9-2-3-16(26-9)18(25)22-5-4-13-11(8-22)17(21-20-13)10-6-12(19)15(24)7-14(10)23/h2-3,6-7,23-24H,4-5,8H2,1H3,(H,20,21)
InChIKeyIZYMODQSCIMPSN-UHFFFAOYSA-N
XLogP3.71
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[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]-[3-(trifluoromethyl)phenyl]methanone
CID 136500586
[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
[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-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
CID 136500482
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-chlorophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750013
1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10265757
4-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-chlorobenzene-1,3-diol
CID 136500628
(2-chlorophenyl)-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108750151
[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,6-dihydroxyphenyl)methanone
CID 56754424

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]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone (CID 136500667) is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)s1.
What is the InChIKey of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is IZYMODQSCIMPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-9-2-3-16(26-9)18(25)22-5-4-13-11(8-22)17(21-20-13)10-6-12(19)15(24)7-14(10)23/h2-3,6-7,23-24H,4-5,8H2,1H3,(H,20,21).
What are the key properties of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone?
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 389.86 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 136500667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).