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

C17H19ClN4O3 — CID 136500445

IUPAC[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C17H19ClN4O3/c18-11-6-9(14(23)7-15(11)24)16-10-8-22(5-3-12(10)20-21-16)17(25)13-2-1-4-19-13/h6-7,13,19,23-24H,1-5,8H2,(H,20,21)/t13-/m0/s1
InChIKeyKYOXNDAKGNSFQO-ZDUSSCGKSA-N
MW362.82 g/mol
LogP1.78
Rot. Bonds2

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

[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 136500445) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID136500445
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C17H19ClN4O3/c18-11-6-9(14(23)7-15(11)24)16-10-8-22(5-3-12(10)20-21-16)17(25)13-2-1-4-19-13/h6-7,13,19,23-24H,1-5,8H2,(H,20,21)/t13-/m0/s1
InChIKeyKYOXNDAKGNSFQO-ZDUSSCGKSA-N
XLogP1.78
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 51.78
H-Bond Donors ≤ 54
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]-[(1S,3R)-3-methoxycyclohexyl]methanone
CID 136500482
[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
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]-(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]-[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
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-piperidin-2-yl]methanone
CID 93375324
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 119327935
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
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2R)-1-methylpiperidin-2-yl]methanone
CID 25285988

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]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 136500445) is [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-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]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1)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]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is KYOXNDAKGNSFQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c18-11-6-9(14(23)7-15(11)24)16-10-8-22(5-3-12(10)20-21-16)17(25)13-2-1-4-19-13/h6-7,13,19,23-24H,1-5,8H2,(H,20,21)/t13-/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]-[(2S)-pyrrolidin-2-yl]methanone?
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 362.82 g/mol, XLogP of 1.78, 2 rotatable bonds, 4 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]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 136500445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).