4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine

C23H21ClFN5 — CID 90108255

IUPAC4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine
SMILESF[C@@H]1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)C1
InChIInChI=1S/C23H21ClFN5/c24-20-19-21(16-7-3-1-4-8-16)28-30(14-13-29-12-11-18(25)15-29)23(19)27-26-22(20)17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-/m1/s1
InChIKeyMVBFYMIXIJUCGO-GOSISDBHSA-N
MW421.91 g/mol
LogP4.86
Rot. Bonds5

About 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine

4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine (PubChem CID 90108255) has the molecular formula C23H21ClFN5 and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine
PubChem CID90108255
Molecular FormulaC23H21ClFN5
Molecular Weight421.91 g/mol
Exact Mass421.15
IUPAC Name4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine
SMILESF[C@@H]1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)C1
InChIInChI=1S/C23H21ClFN5/c24-20-19-21(16-7-3-1-4-8-16)28-30(14-13-29-12-11-18(25)15-29)23(19)27-26-22(20)17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-/m1/s1
InChIKeyMVBFYMIXIJUCGO-GOSISDBHSA-N
XLogP4.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine (CID 90108255) is 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine is F[C@@H]1CCN(CCn2nc(-c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)C1.
What is the InChIKey of 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?
The InChIKey is MVBFYMIXIJUCGO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21ClFN5/c24-20-19-21(16-7-3-1-4-8-16)28-30(14-13-29-12-11-18(25)15-29)23(19)27-26-22(20)17-9-5-2-6-10-17/h1-10,18H,11-15H2/t18-/m1/s1.
What are the key properties of 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine has a molecular weight of 421.91 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-3,5-diphenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90108255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).