1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C25H25ClN4O2 — CID 170125004

IUPAC1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCCC1Cc2c(nn(C)c2-c2cccc(Cl)c2)C(CC)N1C(=O)c1noc2ccccc12
InChIInChI=1S/C25H25ClN4O2/c1-4-17-14-19-22(27-29(3)24(19)15-9-8-10-16(26)13-15)20(5-2)30(17)25(31)23-18-11-6-7-12-21(18)32-28-23/h6-13,17,20H,4-5,14H2,1-3H3
InChIKeyJJZDZNBIACLBLY-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.81
Rot. Bonds4

About 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 170125004) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID170125004
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESCCC1Cc2c(nn(C)c2-c2cccc(Cl)c2)C(CC)N1C(=O)c1noc2ccccc12
InChIInChI=1S/C25H25ClN4O2/c1-4-17-14-19-22(27-29(3)24(19)15-9-8-10-16(26)13-15)20(5-2)30(17)25(31)23-18-11-6-7-12-21(18)32-28-23/h6-13,17,20H,4-5,14H2,1-3H3
InChIKeyJJZDZNBIACLBLY-UHFFFAOYSA-N
XLogP5.81
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanone
CID 170124993
(3-chlorophenyl)-[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146480697
[3-(3,5-difluorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-hydroxyquinolin-6-yl)methanone
CID 146480615
[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
CID 146491566
[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 146480799
[3-(3,5-difluorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-methoxy-3-pyridinyl)methanone
CID 146480485
[5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-pyridin-2-yl-1,2,4-triazol-3-yl)methanone
CID 153470628
[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone
CID 170125747
[7-ethyl-2,5-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(3-methoxyphenyl)methanone
CID 146480703
[(1S,8R)-5-(3-chlorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-chloro-5-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146455070
1-[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 813041
[3-(3-chlorophenyl)-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-furo[3,2-b]pyridin-2-ylmethanone
CID 146515571

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 170125004) is 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is CCC1Cc2c(nn(C)c2-c2cccc(Cl)c2)C(CC)N1C(=O)c1noc2ccccc12.
What is the InChIKey of 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is JJZDZNBIACLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-4-17-14-19-22(27-29(3)24(19)15-9-8-10-16(26)13-15)20(5-2)30(17)25(31)23-18-11-6-7-12-21(18)32-28-23/h6-13,17,20H,4-5,14H2,1-3H3.
What are the key properties of 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 448.95 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-yl-[3-(3-chlorophenyl)-5,7-diethyl-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 170125004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).