4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane

C22H23ClN4 — CID 144617112

IUPAC4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane
SMILESCC.CCCn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C20H17ClN4.C2H6/c1-2-13-25-20-16(18(24-25)14-9-5-3-6-10-14)17(21)19(22-23-20)15-11-7-4-8-12-15;1-2/h3-12H,2,13H2,1H3;1-2H3
InChIKeyDVBKDQDPXJUDLX-UHFFFAOYSA-N
MW378.91 g/mol
LogP6.25
Rot. Bonds4

About 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane

4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane (PubChem CID 144617112) has the molecular formula C22H23ClN4 and a molecular weight of 378.91 g/mol. Its IUPAC name is 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane.

Molecular Properties

Compound Name4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane
PubChem CID144617112
Molecular FormulaC22H23ClN4
Molecular Weight378.91 g/mol
Exact Mass378.16
IUPAC Name4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane
SMILESCC.CCCn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C20H17ClN4.C2H6/c1-2-13-25-20-16(18(24-25)14-9-5-3-6-10-14)17(21)19(22-23-20)15-11-7-4-8-12-15;1-2/h3-12H,2,13H2,1H3;1-2H3
InChIKeyDVBKDQDPXJUDLX-UHFFFAOYSA-N
XLogP6.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.91
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane?
The IUPAC name of 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane (CID 144617112) is 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane.
What is the SMILES notation for 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane?
The canonical SMILES for 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane is CC.CCCn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.
What is the InChIKey of 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane?
The InChIKey is DVBKDQDPXJUDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4.C2H6/c1-2-13-25-20-16(18(24-25)14-9-5-3-6-10-14)17(21)19(22-23-20)15-11-7-4-8-12-15;1-2/h3-12H,2,13H2,1H3;1-2H3.
What are the key properties of 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane?
4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane has a molecular weight of 378.91 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane is sourced from PubChem (CID 144617112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).