1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

C24H27F2N5O — CID 19499475

IUPAC1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c2nc(C3CC3)cc(C(F)F)c12
InChIInChI=1S/C24H27F2N5O/c1-16-22-19(23(25)26)13-20(18-7-8-18)27-24(22)31(28-16)15-21(32)30-11-9-29(10-12-30)14-17-5-3-2-4-6-17/h2-6,13,18,23H,7-12,14-15H2,1H3
InChIKeySYRXONPSUKDPRW-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.90
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 19499475) has the molecular formula C24H27F2N5O and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID19499475
Molecular FormulaC24H27F2N5O
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c2nc(C3CC3)cc(C(F)F)c12
InChIInChI=1S/C24H27F2N5O/c1-16-22-19(23(25)26)13-20(18-7-8-18)27-24(22)31(28-16)15-21(32)30-11-9-29(10-12-30)14-17-5-3-2-4-6-17/h2-6,13,18,23H,7-12,14-15H2,1H3
InChIKeySYRXONPSUKDPRW-UHFFFAOYSA-N
XLogP3.90
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499621
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499339
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499347
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19497515
2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19505833
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19501488
6-cyclopropyl-4-(difluoromethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 29096189
1-(4-benzylpiperidin-1-yl)-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19499718
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]ethanone
CID 19528055
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528047
2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 19499591
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19501481

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 19499475) is 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3ccccc3)CC2)c2nc(C3CC3)cc(C(F)F)c12.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is SYRXONPSUKDPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O/c1-16-22-19(23(25)26)13-20(18-7-8-18)27-24(22)31(28-16)15-21(32)30-11-9-29(10-12-30)14-17-5-3-2-4-6-17/h2-6,13,18,23H,7-12,14-15H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 439.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19499475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).