2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid

C19H15Cl2N5O4 — CID 86722827

IUPAC2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cc(OC)c(Cl)c(-c2cc3[nH]nc(-c4cnn(CC(=O)O)c4)c3cn2)c1Cl
InChIInChI=1S/C19H15Cl2N5O4/c1-29-13-4-14(30-2)18(21)16(17(13)20)12-3-11-10(6-22-12)19(25-24-11)9-5-23-26(7-9)8-15(27)28/h3-7H,8H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyHXMGNXPTJVVBHP-UHFFFAOYSA-N
MW448.27 g/mol
LogP3.90
Rot. Bonds6

About 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid

2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 86722827) has the molecular formula C19H15Cl2N5O4 and a molecular weight of 448.27 g/mol. Its IUPAC name is 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID86722827
Molecular FormulaC19H15Cl2N5O4
Molecular Weight448.27 g/mol
Exact Mass447.05
IUPAC Name2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cc(OC)c(Cl)c(-c2cc3[nH]nc(-c4cnn(CC(=O)O)c4)c3cn2)c1Cl
InChIInChI=1S/C19H15Cl2N5O4/c1-29-13-4-14(30-2)18(21)16(17(13)20)12-3-11-10(6-22-12)19(25-24-11)9-5-23-26(7-9)8-15(27)28/h3-7H,8H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyHXMGNXPTJVVBHP-UHFFFAOYSA-N
XLogP3.90
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid (CID 86722827) is 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid is COc1cc(OC)c(Cl)c(-c2cc3[nH]nc(-c4cnn(CC(=O)O)c4)c3cn2)c1Cl.
What is the InChIKey of 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is HXMGNXPTJVVBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O4/c1-29-13-4-14(30-2)18(21)16(17(13)20)12-3-11-10(6-22-12)19(25-24-11)9-5-23-26(7-9)8-15(27)28/h3-7H,8H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid?
2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 448.27 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 86722827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).