[2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride

C21H26Cl2FN5O — CID 120736163

IUPAC[2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCNCC2c2cccc(F)c2)c2cnn(C(C)C)c2n1.Cl.Cl
InChIInChI=1S/C21H24FN5O.2ClH/c1-13(2)27-20-18(11-24-27)17(9-14(3)25-20)21(28)26-8-7-23-12-19(26)15-5-4-6-16(22)10-15;;/h4-6,9-11,13,19,23H,7-8,12H2,1-3H3;2*1H
InChIKeyMRRJTNBMARGJET-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.09
Rot. Bonds3

About [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride

[2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride (PubChem CID 120736163) has the molecular formula C21H26Cl2FN5O and a molecular weight of 454.38 g/mol. Its IUPAC name is [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
PubChem CID120736163
Molecular FormulaC21H26Cl2FN5O
Molecular Weight454.38 g/mol
Exact Mass453.15
IUPAC Name[2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
SMILESCc1cc(C(=O)N2CCNCC2c2cccc(F)c2)c2cnn(C(C)C)c2n1.Cl.Cl
InChIInChI=1S/C21H24FN5O.2ClH/c1-13(2)27-20-18(11-24-27)17(9-14(3)25-20)21(28)26-8-7-23-12-19(26)15-5-4-6-16(22)10-15;;/h4-6,9-11,13,19,23H,7-8,12H2,1-3H3;2*1H
InChIKeyMRRJTNBMARGJET-UHFFFAOYSA-N
XLogP4.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737148
(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120730877
(1-tert-butyl-5-methylpyrazol-4-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120735677
(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 78885056
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
(2,5-dimethylpyrazol-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736000
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 51597301
3-(3,5-dimethylpyrazol-1-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120736457
2-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735900
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
(3,5-dimethylfuran-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737581
3-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-1H-pyridazin-6-one;hydrochloride
CID 120736309

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
The IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride (CID 120736163) is [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride is Cc1cc(C(=O)N2CCNCC2c2cccc(F)c2)c2cnn(C(C)C)c2n1.Cl.Cl.
What is the InChIKey of [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
The InChIKey is MRRJTNBMARGJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O.2ClH/c1-13(2)27-20-18(11-24-27)17(9-14(3)25-20)21(28)26-8-7-23-12-19(26)15-5-4-6-16(22)10-15;;/h4-6,9-11,13,19,23H,7-8,12H2,1-3H3;2*1H.
What are the key properties of [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride?
[2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride has a molecular weight of 454.38 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)piperazin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120736163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).