3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid

C26H30N6O3 — CID 138715271

IUPAC3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C26H30N6O3/c1-4-27-24-12-22-21(14-28-24)25(17-13-29-31(3)15-17)30-32(22)18-8-10-19(11-9-18)35-23-7-5-6-20(16(23)2)26(33)34/h5-7,12-15,18-19H,4,8-11H2,1-3H3,(H,27,28)(H,33,34)
InChIKeyCEGMNUFOCROAKS-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.83
Rot. Bonds7

About 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid

3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid (PubChem CID 138715271) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid
PubChem CID138715271
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid
SMILESCCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C26H30N6O3/c1-4-27-24-12-22-21(14-28-24)25(17-13-29-31(3)15-17)30-32(22)18-8-10-19(11-9-18)35-23-7-5-6-20(16(23)2)26(33)34/h5-7,12-15,18-19H,4,8-11H2,1-3H3,(H,27,28)(H,33,34)
InChIKeyCEGMNUFOCROAKS-UHFFFAOYSA-N
XLogP4.83
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid?
The IUPAC name of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid (CID 138715271) is 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid.
What is the SMILES notation for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid?
The canonical SMILES for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid is CCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2C1CCC(Oc2cccc(C(=O)O)c2C)CC1.
What is the InChIKey of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid?
The InChIKey is CEGMNUFOCROAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-4-27-24-12-22-21(14-28-24)25(17-13-29-31(3)15-17)30-32(22)18-8-10-19(11-9-18)35-23-7-5-6-20(16(23)2)26(33)34/h5-7,12-15,18-19H,4,8-11H2,1-3H3,(H,27,28)(H,33,34).
What are the key properties of 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid?
3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid has a molecular weight of 474.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(ethylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxy-2-methylbenzoic acid is sourced from PubChem (CID 138715271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).