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

C23H27ClN4O4 — CID 136500628

IUPAC4-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-chlorobenzene-1,3-diol
SMILESOCCN(CCO)c1ccc(CN2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)cc1
InChIInChI=1S/C23H27ClN4O4/c24-19-11-17(21(31)12-22(19)32)23-18-14-27(6-5-20(18)25-26-23)13-15-1-3-16(4-2-15)28(7-9-29)8-10-30/h1-4,11-12,29-32H,5-10,13-14H2,(H,25,26)
InChIKeyBCBFMUVTWJNLMD-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.49
Rot. Bonds8

About 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

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 (PubChem CID 136500628) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-chlorobenzene-1,3-diol
PubChem CID136500628
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name4-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-chlorobenzene-1,3-diol
SMILESOCCN(CCO)c1ccc(CN2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)cc1
InChIInChI=1S/C23H27ClN4O4/c24-19-11-17(21(31)12-22(19)32)23-18-14-27(6-5-20(18)25-26-23)13-15-1-3-16(4-2-15)28(7-9-29)8-10-30/h1-4,11-12,29-32H,5-10,13-14H2,(H,25,26)
InChIKeyBCBFMUVTWJNLMD-UHFFFAOYSA-N
XLogP2.49
TPSA116.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride
CID 136500552
5-benzyl-3-(2,3-dichlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110535258
[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
N-[4-[[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]acetamide
CID 42517587
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 136500586
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]-[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
5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 16668262
4-chloro-6-[5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 135894508
4-chloro-6-[5-[[4-(trifluoromethoxy)phenyl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 136500448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCN(CCO)c1ccc(CN2CCc3[nH]nc(-c4cc(Cl)c(O)cc4O)c3C2)cc1.
What is the InChIKey of 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?
The InChIKey is BCBFMUVTWJNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c24-19-11-17(21(31)12-22(19)32)23-18-14-27(6-5-20(18)25-26-23)13-15-1-3-16(4-2-15)28(7-9-29)8-10-30/h1-4,11-12,29-32H,5-10,13-14H2,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 458.95 g/mol, XLogP of 2.49, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136500628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).