[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

C29H33N7O — CID 20920285

IUPAC[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nnc(N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C29H33N7O/c1-21-26-22(2)36(25-11-7-4-8-12-25)32-27(26)28(31-30-21)34-15-13-23(14-16-34)29(37)35-19-17-33(18-20-35)24-9-5-3-6-10-24/h3-12,23H,13-20H2,1-2H3
InChIKeyFZAQGPGCXREFLS-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.00
Rot. Bonds4

About [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 20920285) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID20920285
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nnc(N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C29H33N7O/c1-21-26-22(2)36(25-11-7-4-8-12-25)32-27(26)28(31-30-21)34-15-13-23(14-16-34)29(37)35-19-17-33(18-20-35)24-9-5-3-6-10-24/h3-12,23H,13-20H2,1-2H3
InChIKeyFZAQGPGCXREFLS-UHFFFAOYSA-N
XLogP4.00
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 20920358
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20920541
3,4-dimethyl-2-(4-methylphenyl)-7-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyridazine
CID 1234288
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920237
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 20920230
N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920224
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20920543
[3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone
CID 134516231
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920252
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
4-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 20943284

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 20920285) is [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1nnc(N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is FZAQGPGCXREFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c1-21-26-22(2)36(25-11-7-4-8-12-25)32-27(26)28(31-30-21)34-15-13-23(14-16-34)29(37)35-19-17-33(18-20-35)24-9-5-3-6-10-24/h3-12,23H,13-20H2,1-2H3.
What are the key properties of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 495.63 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 20920285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).