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

C21H26ClFN4O — CID 130214489

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCNCC1)C2
InChIInChI=1S/C21H26ClFN4O/c1-14-18-6-9-26(21(28)10-15-4-7-24-8-5-15)13-20(18)27(25-14)12-16-2-3-17(22)11-19(16)23/h2-3,11,15,24H,4-10,12-13H2,1H3
InChIKeyVCCOCMVWPGBWCW-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.31
Rot. Bonds4

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

1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone (PubChem CID 130214489) has the molecular formula C21H26ClFN4O and a molecular weight of 404.92 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-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone
PubChem CID130214489
Molecular FormulaC21H26ClFN4O
Molecular Weight404.92 g/mol
Exact Mass404.18
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone
SMILESCc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCNCC1)C2
InChIInChI=1S/C21H26ClFN4O/c1-14-18-6-9-26(21(28)10-15-4-7-24-8-5-15)13-20(18)27(25-14)12-16-2-3-17(22)11-19(16)23/h2-3,11,15,24H,4-10,12-13H2,1H3
InChIKeyVCCOCMVWPGBWCW-UHFFFAOYSA-N
XLogP3.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-piperidin-4-ylethanone?
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-piperidin-4-ylethanone (CID 130214489) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone.
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-piperidin-4-ylethanone?
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-piperidin-4-ylethanone is Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCN(C(=O)CC1CCNCC1)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-piperidin-4-ylethanone?
The InChIKey is VCCOCMVWPGBWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O/c1-14-18-6-9-26(21(28)10-15-4-7-24-8-5-15)13-20(18)27(25-14)12-16-2-3-17(22)11-19(16)23/h2-3,11,15,24H,4-10,12-13H2,1H3.
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-piperidin-4-ylethanone?
1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-piperidin-4-ylethanone has a molecular weight of 404.92 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 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-piperidin-4-ylethanone is sourced from PubChem (CID 130214489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).