(2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C19H20ClN5O3 — CID 95052969

IUPAC(2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCc1noc(-c2nn(C)c3c2CN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)CC3)n1
InChIInChI=1S/C19H20ClN5O3/c1-11(27-14-6-4-13(20)5-7-14)19(26)25-9-8-16-15(10-25)17(22-24(16)3)18-21-12(2)23-28-18/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyHUXROONFMWFMQQ-NSHDSACASA-N
MW401.85 g/mol
LogP2.78
Rot. Bonds4

About (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

(2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 95052969) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
PubChem CID95052969
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name(2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCc1noc(-c2nn(C)c3c2CN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)CC3)n1
InChIInChI=1S/C19H20ClN5O3/c1-11(27-14-6-4-13(20)5-7-14)19(26)25-9-8-16-15(10-25)17(22-24(16)3)18-21-12(2)23-28-18/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1
InChIKeyHUXROONFMWFMQQ-NSHDSACASA-N
XLogP2.78
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 95052969) is (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is Cc1noc(-c2nn(C)c3c2CN(C(=O)[C@H](C)Oc2ccc(Cl)cc2)CC3)n1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The InChIKey is HUXROONFMWFMQQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-11(27-14-6-4-13(20)5-7-14)19(26)25-9-8-16-15(10-25)17(22-24(16)3)18-21-12(2)23-28-18/h4-7,11H,8-10H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
(2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 401.85 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-1-[1-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 95052969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).