1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C22H21ClFN7O — CID 135964724

IUPAC1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C22H21ClFN7O/c1-14-11-18(17(24)12-16(14)23)29-7-9-30(10-8-29)19(32)13-31-22-15(3-2-4-27-22)20(28-31)21-25-5-6-26-21/h2-6,11-12H,7-10,13H2,1H3,(H,25,26)
InChIKeyOHEDEMPUPSYUMP-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.27
Rot. Bonds4

About 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 135964724) has the molecular formula C22H21ClFN7O and a molecular weight of 453.91 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID135964724
Molecular FormulaC22H21ClFN7O
Molecular Weight453.91 g/mol
Exact Mass453.15
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)c(F)cc1Cl
InChIInChI=1S/C22H21ClFN7O/c1-14-11-18(17(24)12-16(14)23)29-7-9-30(10-8-29)19(32)13-31-22-15(3-2-4-27-22)20(28-31)21-25-5-6-26-21/h2-6,11-12H,7-10,13H2,1H3,(H,25,26)
InChIKeyOHEDEMPUPSYUMP-UHFFFAOYSA-N
XLogP3.27
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 135964724) is 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4cccnc43)CC2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is OHEDEMPUPSYUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O/c1-14-11-18(17(24)12-16(14)23)29-7-9-30(10-8-29)19(32)13-31-22-15(3-2-4-27-22)20(28-31)21-25-5-6-26-21/h2-6,11-12H,7-10,13H2,1H3,(H,25,26).
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 453.91 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluoro-5-methylphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 135964724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).