2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride

C14H16Cl3N3O4 — CID 136500552

IUPAC2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C14H14ClN3O4.2ClH/c15-9-3-7(11(19)4-12(9)20)14-8-5-18(6-13(21)22)2-1-10(8)16-17-14;;/h3-4,19-20H,1-2,5-6H2,(H,16,17)(H,21,22);2*1H
InChIKeyXUHXMXMMKAWBJP-UHFFFAOYSA-N
MW396.66 g/mol
LogP2.43
Rot. Bonds3

About 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride

2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride (PubChem CID 136500552) has the molecular formula C14H16Cl3N3O4 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride
PubChem CID136500552
Molecular FormulaC14H16Cl3N3O4
Molecular Weight396.66 g/mol
Exact Mass395.02
IUPAC Name2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CN1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C14H14ClN3O4.2ClH/c15-9-3-7(11(19)4-12(9)20)14-8-5-18(6-13(21)22)2-1-10(8)16-17-14;;/h3-4,19-20H,1-2,5-6H2,(H,16,17)(H,21,22);2*1H
InChIKeyXUHXMXMMKAWBJP-UHFFFAOYSA-N
XLogP2.43
TPSA109.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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]-[(2S)-pyrrolidin-2-yl]methanone
CID 136500445
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]-[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]-(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]-[(1S,3R)-3-methoxycyclohexyl]methanone
CID 136500482
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
5-benzyl-3-(2,3-dichlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110535258
3-(3,4-dichlorophenyl)-5-propyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110538129
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride (CID 136500552) is 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)CN1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1.
What is the InChIKey of 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride?
The InChIKey is XUHXMXMMKAWBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4.2ClH/c15-9-3-7(11(19)4-12(9)20)14-8-5-18(6-13(21)22)2-1-10(8)16-17-14;;/h3-4,19-20H,1-2,5-6H2,(H,16,17)(H,21,22);2*1H.
What are the key properties of 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride?
2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride has a molecular weight of 396.66 g/mol, XLogP of 2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 136500552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).