2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone

C34H29Cl2N9O — CID 134413045

IUPAC2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(C2CC2n2nc(C3CC3)c3c(Cl)c(-c4ccccc4)nnc32)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1
InChIInChI=1S/C34H29Cl2N9O/c35-27-25-29(21-13-14-21)42-45(34(25)40-38-30(27)19-9-3-1-4-10-19)23-17-22(23)32-26-28(36)31(20-11-5-2-6-12-20)37-39-33(26)44(41-32)18-24(46)43-15-7-8-16-43/h1-6,9-12,21-23H,7-8,13-18H2
InChIKeyQRALUPLJCOMEAM-UHFFFAOYSA-N
MW650.57 g/mol
LogP6.84
Rot. Bonds7

About 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 134413045) has the molecular formula C34H29Cl2N9O and a molecular weight of 650.57 g/mol. Its IUPAC name is 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID134413045
Molecular FormulaC34H29Cl2N9O
Molecular Weight650.57 g/mol
Exact Mass649.19
IUPAC Name2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(C2CC2n2nc(C3CC3)c3c(Cl)c(-c4ccccc4)nnc32)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1
InChIInChI=1S/C34H29Cl2N9O/c35-27-25-29(21-13-14-21)42-45(34(25)40-38-30(27)19-9-3-1-4-10-19)23-17-22(23)32-26-28(36)31(20-11-5-2-6-12-20)37-39-33(26)44(41-32)18-24(46)43-15-7-8-16-43/h1-6,9-12,21-23H,7-8,13-18H2
InChIKeyQRALUPLJCOMEAM-UHFFFAOYSA-N
XLogP6.84
TPSA107.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 134413045) is 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1nc(C2CC2n2nc(C3CC3)c3c(Cl)c(-c4ccccc4)nnc32)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1.
What is the InChIKey of 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is QRALUPLJCOMEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N9O/c35-27-25-29(21-13-14-21)42-45(34(25)40-38-30(27)19-9-3-1-4-10-19)23-17-22(23)32-26-28(36)31(20-11-5-2-6-12-20)37-39-33(26)44(41-32)18-24(46)43-15-7-8-16-43/h1-6,9-12,21-23H,7-8,13-18H2.
What are the key properties of 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 650.57 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[2-(4-chloro-3-cyclopropyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)cyclopropyl]-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 134413045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).