1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone

C20H21ClFN5O — CID 58237711

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
SMILESCc1cc(N2CCN(C(=O)Cn3ncc4ccncc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFN5O/c1-13-7-18(17(22)8-16(13)21)25-5-6-26(14(2)11-25)20(28)12-27-19-10-23-4-3-15(19)9-24-27/h3-4,7-10,14H,5-6,11-12H2,1-2H3/t14-/m0/s1
InChIKeyDOMONJSXWGPMKJ-AWEZNQCLSA-N
MW401.87 g/mol
LogP3.27
Rot. Bonds3

About 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone

1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone (PubChem CID 58237711) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
PubChem CID58237711
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
SMILESCc1cc(N2CCN(C(=O)Cn3ncc4ccncc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C20H21ClFN5O/c1-13-7-18(17(22)8-16(13)21)25-5-6-26(14(2)11-25)20(28)12-27-19-10-23-4-3-15(19)9-24-27/h3-4,7-10,14H,5-6,11-12H2,1-2H3/t14-/m0/s1
InChIKeyDOMONJSXWGPMKJ-AWEZNQCLSA-N
XLogP3.27
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone (CID 58237711) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone is Cc1cc(N2CCN(C(=O)Cn3ncc4ccncc43)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
The InChIKey is DOMONJSXWGPMKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-13-7-18(17(22)8-16(13)21)25-5-6-26(14(2)11-25)20(28)12-27-19-10-23-4-3-15(19)9-24-27/h3-4,7-10,14H,5-6,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone has a molecular weight of 401.87 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone is sourced from PubChem (CID 58237711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).