1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde

C22H21Cl2N3O2 — CID 90356365

IUPAC1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCCC(C)C(Oc1ccc2c(c1)CCC(C=O)=C2Cl)c1cnc2n[nH]c(Cl)c2c1
InChIInChI=1S/C22H21Cl2N3O2/c1-3-12(2)20(15-9-18-21(24)26-27-22(18)25-10-15)29-16-6-7-17-13(8-16)4-5-14(11-28)19(17)23/h6-12,20H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyRZJJANCSRUHQJN-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.87
Rot. Bonds6

About 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde

1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde (PubChem CID 90356365) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde
PubChem CID90356365
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCCC(C)C(Oc1ccc2c(c1)CCC(C=O)=C2Cl)c1cnc2n[nH]c(Cl)c2c1
InChIInChI=1S/C22H21Cl2N3O2/c1-3-12(2)20(15-9-18-21(24)26-27-22(18)25-10-15)29-16-6-7-17-13(8-16)4-5-14(11-28)19(17)23/h6-12,20H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyRZJJANCSRUHQJN-UHFFFAOYSA-N
XLogP5.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde?
The IUPAC name of 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde (CID 90356365) is 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde?
The canonical SMILES for 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde is CCC(C)C(Oc1ccc2c(c1)CCC(C=O)=C2Cl)c1cnc2n[nH]c(Cl)c2c1.
What is the InChIKey of 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde?
The InChIKey is RZJJANCSRUHQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-3-12(2)20(15-9-18-21(24)26-27-22(18)25-10-15)29-16-6-7-17-13(8-16)4-5-14(11-28)19(17)23/h6-12,20H,3-5H2,1-2H3,(H,25,26,27).
What are the key properties of 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde?
1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde has a molecular weight of 430.34 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-[1-(3-chloro-2H-pyrazolo[3,4-b]pyridin-5-yl)-2-methylbutoxy]-3,4-dihydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 90356365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).