4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol

C22H20ClN5O2 — CID 136967666

IUPAC4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
SMILESOc1ccc(Cl)c(O)c1-c1n[nH]c2c1CN(Cc1cccc(-n3ccnc3)c1)CC2
InChIInChI=1S/C22H20ClN5O2/c23-17-4-5-19(29)20(22(17)30)21-16-12-27(8-6-18(16)25-26-21)11-14-2-1-3-15(10-14)28-9-7-24-13-28/h1-5,7,9-10,13,29-30H,6,8,11-12H2,(H,25,26)
InChIKeyIARDEIXBLBIGFS-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.89
Rot. Bonds4

About 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol

4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol (PubChem CID 136967666) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
PubChem CID136967666
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
SMILESOc1ccc(Cl)c(O)c1-c1n[nH]c2c1CN(Cc1cccc(-n3ccnc3)c1)CC2
InChIInChI=1S/C22H20ClN5O2/c23-17-4-5-19(29)20(22(17)30)21-16-12-27(8-6-18(16)25-26-21)11-14-2-1-3-15(10-14)28-9-7-24-13-28/h1-5,7,9-10,13,29-30H,6,8,11-12H2,(H,25,26)
InChIKeyIARDEIXBLBIGFS-UHFFFAOYSA-N
XLogP3.89
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
The IUPAC name of 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol (CID 136967666) is 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol is Oc1ccc(Cl)c(O)c1-c1n[nH]c2c1CN(Cc1cccc(-n3ccnc3)c1)CC2.
What is the InChIKey of 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
The InChIKey is IARDEIXBLBIGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c23-17-4-5-19(29)20(22(17)30)21-16-12-27(8-6-18(16)25-26-21)11-14-2-1-3-15(10-14)28-9-7-24-13-28/h1-5,7,9-10,13,29-30H,6,8,11-12H2,(H,25,26).
What are the key properties of 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol?
4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol has a molecular weight of 421.89 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-[(3-imidazol-1-ylphenyl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol is sourced from PubChem (CID 136967666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).