1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

C25H32ClN7O — CID 20920398

IUPAC1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESCc1nnc(N2CCC(C(=O)NCCN3CCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H32ClN7O/c1-17-22-18(2)33(21-7-5-20(26)6-8-21)30-23(22)24(29-28-17)32-14-9-19(10-15-32)25(34)27-11-16-31-12-3-4-13-31/h5-8,19H,3-4,9-16H2,1-2H3,(H,27,34)
InChIKeyUCQSQZNBQKYJEO-UHFFFAOYSA-N
MW482.03 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 20920398) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID20920398
Molecular FormulaC25H32ClN7O
Molecular Weight482.03 g/mol
Exact Mass481.24
IUPAC Name1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESCc1nnc(N2CCC(C(=O)NCCN3CCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C25H32ClN7O/c1-17-22-18(2)33(21-7-5-20(26)6-8-21)30-23(22)24(29-28-17)32-14-9-19(10-15-32)25(34)27-11-16-31-12-3-4-13-31/h5-8,19H,3-4,9-16H2,1-2H3,(H,27,34)
InChIKeyUCQSQZNBQKYJEO-UHFFFAOYSA-N
XLogP3.51
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
CID 134516412
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 92691707
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 20920377
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 20920478
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 20920522
1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 160593986
N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 134516018
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 20920609
N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide
CID 20920410
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
CID 92691632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (CID 20920398) is 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is Cc1nnc(N2CCC(C(=O)NCCN3CCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is UCQSQZNBQKYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O/c1-17-22-18(2)33(21-7-5-20(26)6-8-21)30-23(22)24(29-28-17)32-14-9-19(10-15-32)25(34)27-11-16-31-12-3-4-13-31/h5-8,19H,3-4,9-16H2,1-2H3,(H,27,34).
What are the key properties of 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 482.03 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 20920398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).