2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone

C45H38Cl2FN9O2 — CID 134412998

IUPAC2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(C)OCCn1nc(-c2cccc(C3CCN(C(=O)Cn4nc(-c5ccccc5F)c5c(Cl)c(-c6ccccc6)nnc54)C3)c2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C45H38Cl2FN9O2/c1-27(2)59-23-22-56-44-36(38(46)41(49-51-44)28-12-5-3-6-13-28)40(53-56)31-17-11-16-30(24-31)32-20-21-55(25-32)35(58)26-57-45-37(43(54-57)33-18-9-10-19-34(33)48)39(47)42(50-52-45)29-14-7-4-8-15-29/h3-19,24,27,32H,20-23,25-26H2,1-2H3
InChIKeyBTQIKCGFBPVZNY-UHFFFAOYSA-N
MW826.76 g/mol
LogP9.52
Rot. Bonds11

About 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone

2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 134412998) has the molecular formula C45H38Cl2FN9O2 and a molecular weight of 826.76 g/mol. Its IUPAC name is 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone
PubChem CID134412998
Molecular FormulaC45H38Cl2FN9O2
Molecular Weight826.76 g/mol
Exact Mass825.25
IUPAC Name2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone
SMILESCC(C)OCCn1nc(-c2cccc(C3CCN(C(=O)Cn4nc(-c5ccccc5F)c5c(Cl)c(-c6ccccc6)nnc54)C3)c2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C45H38Cl2FN9O2/c1-27(2)59-23-22-56-44-36(38(46)41(49-51-44)28-12-5-3-6-13-28)40(53-56)31-17-11-16-30(24-31)32-20-21-55(25-32)35(58)26-57-45-37(43(54-57)33-18-9-10-19-34(33)48)39(47)42(50-52-45)29-14-7-4-8-15-29/h3-19,24,27,32H,20-23,25-26H2,1-2H3
InChIKeyBTQIKCGFBPVZNY-UHFFFAOYSA-N
XLogP9.52
TPSA116.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.76
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone (CID 134412998) is 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone is CC(C)OCCn1nc(-c2cccc(C3CCN(C(=O)Cn4nc(-c5ccccc5F)c5c(Cl)c(-c6ccccc6)nnc54)C3)c2)c2c(Cl)c(-c3ccccc3)nnc21.
What is the InChIKey of 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is BTQIKCGFBPVZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38Cl2FN9O2/c1-27(2)59-23-22-56-44-36(38(46)41(49-51-44)28-12-5-3-6-13-28)40(53-56)31-17-11-16-30(24-31)32-20-21-55(25-32)35(58)26-57-45-37(43(54-57)33-18-9-10-19-34(33)48)39(47)42(50-52-45)29-14-7-4-8-15-29/h3-19,24,27,32H,20-23,25-26H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone?
2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 826.76 g/mol, XLogP of 9.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-[3-[3-[4-chloro-5-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazin-3-yl]phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134412998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).