[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

C24H30N6O2 — CID 67056895

IUPAC[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C(CC#N)C4CCCCC4)c3)cnnc21
InChIInChI=1S/C24H30N6O2/c1-24(2,3)23(31)32-16-29-12-10-19-20(14-26-28-22(19)29)18-13-27-30(15-18)21(9-11-25)17-7-5-4-6-8-17/h10,12-15,17,21H,4-9,16H2,1-3H3
InChIKeyAOLYNIBZJURGFU-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.88
Rot. Bonds6

About [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 67056895) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID67056895
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C(CC#N)C4CCCCC4)c3)cnnc21
InChIInChI=1S/C24H30N6O2/c1-24(2,3)23(31)32-16-29-12-10-19-20(14-26-28-22(19)29)18-13-27-30(15-18)21(9-11-25)17-7-5-4-6-8-17/h10,12-15,17,21H,4-9,16H2,1-3H3
InChIKeyAOLYNIBZJURGFU-UHFFFAOYSA-N
XLogP4.88
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 59420145
[4-[1-[(1R)-2-cyano-1-(3,3,4,4-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 161355717
2-[[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl cyclohexanecarboxylate
CID 176779891
4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 51034833
4-[[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]methyl]benzamide
CID 91561358
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
sodium;4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;[4-[1-[(1S)-2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[2-isocyano-1-(2,2,5,5-tetradeuteriocyclopentyl)ethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;hydroxide
CID 162077384
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138597587
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
3-cyclopentyl-3-(4-methylpyrazol-1-yl)propanenitrile
CID 67966087
(3R)-3-cyclopentyl-3-[4-[7-[2-(3-phenoxyphenyl)propanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 166484534

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (CID 67056895) is [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(C(CC#N)C4CCCCC4)c3)cnnc21.
What is the InChIKey of [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is AOLYNIBZJURGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-24(2,3)23(31)32-16-29-12-10-19-20(14-26-28-22(19)29)18-13-27-30(15-18)21(9-11-25)17-7-5-4-6-8-17/h10,12-15,17,21H,4-9,16H2,1-3H3.
What are the key properties of [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
[4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 434.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-cyano-1-cyclohexylethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67056895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).