1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone

C22H28ClFN4O — CID 130214364

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C)CC1)C2
InChIInChI=1S/C22H28ClFN4O/c1-15-19-7-10-27(22(29)11-16-5-8-26(2)9-6-16)14-21(19)28(25-15)13-17-3-4-18(23)12-20(17)24/h3-4,12,16H,5-11,13-14H2,1-2H3
InChIKeyWSRXEYXLMWHAOA-UHFFFAOYSA-N
MW418.94 g/mol
LogP3.65
Rot. Bonds4

About 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 130214364) has the molecular formula C22H28ClFN4O and a molecular weight of 418.94 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone
PubChem CID130214364
Molecular FormulaC22H28ClFN4O
Molecular Weight418.94 g/mol
Exact Mass418.19
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C)CC1)C2
InChIInChI=1S/C22H28ClFN4O/c1-15-19-7-10-27(22(29)11-16-5-8-26(2)9-6-16)14-21(19)28(25-15)13-17-3-4-18(23)12-20(17)24/h3-4,12,16H,5-11,13-14H2,1-2H3
InChIKeyWSRXEYXLMWHAOA-UHFFFAOYSA-N
XLogP3.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 130214364) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCN(C)CC1)C2.
What is the InChIKey of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is WSRXEYXLMWHAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O/c1-15-19-7-10-27(22(29)11-16-5-8-26(2)9-6-16)14-21(19)28(25-15)13-17-3-4-18(23)12-20(17)24/h3-4,12,16H,5-11,13-14H2,1-2H3.
What are the key properties of 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone?
1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 418.94 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 130214364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).