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

C20H24ClN3O4 — CID 136500482

IUPAC[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
SMILESCO[C@@H]1CCC[C@H](C(=O)N2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)C1
InChIInChI=1S/C20H24ClN3O4/c1-28-12-4-2-3-11(7-12)20(27)24-6-5-16-14(10-24)19(23-22-16)13-8-15(21)18(26)9-17(13)25/h8-9,11-12,25-26H,2-7,10H2,1H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyXWYRDRPYLVTCGA-NWDGAFQWSA-N
MW405.88 g/mol
LogP3.23
Rot. Bonds3

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

[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone (PubChem CID 136500482) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone.

Molecular Properties

Compound Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
PubChem CID136500482
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
SMILESCO[C@@H]1CCC[C@H](C(=O)N2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)C1
InChIInChI=1S/C20H24ClN3O4/c1-28-12-4-2-3-11(7-12)20(27)24-6-5-16-14(10-24)19(23-22-16)13-8-15(21)18(26)9-17(13)25/h8-9,11-12,25-26H,2-7,10H2,1H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyXWYRDRPYLVTCGA-NWDGAFQWSA-N
XLogP3.23
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]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]-[(2S)-pyrrolidin-2-yl]methanone
CID 136500445
[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]-(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
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]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone
CID 136500679
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-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2R)-1-methylpiperidin-2-yl]methanone
CID 25285988
3-[5-(cyclopropanecarbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 144552578
(2S)-2,3-diamino-1-[3-(5-chloro-2-methoxy-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 171686252
(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-cycloheptylmethanone
CID 46984747
5-(cyclobutanecarbonyl)-N-(3-methoxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42873553

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]-[(1S,3R)-3-methoxycyclohexyl]methanone?
The IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone (CID 136500482) is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone.
What is the SMILES notation for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone?
The canonical SMILES for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone is CO[C@@H]1CCC[C@H](C(=O)N2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)C1.
What is the InChIKey of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone?
The InChIKey is XWYRDRPYLVTCGA-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-28-12-4-2-3-11(7-12)20(27)24-6-5-16-14(10-24)19(23-22-16)13-8-15(21)18(26)9-17(13)25/h8-9,11-12,25-26H,2-7,10H2,1H3,(H,22,23)/t11-,12+/m0/s1.
What are the key properties of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone?
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone has a molecular weight of 405.88 g/mol, XLogP of 3.23, 3 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]-[(1S,3R)-3-methoxycyclohexyl]methanone is sourced from PubChem (CID 136500482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).