1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C19H16ClF2N3OS — CID 71532926

IUPAC1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)s3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C19H16ClF2N3OS/c1-11(26)24-7-6-16-14(10-24)19(17-4-5-18(20)27-17)23-25(16)9-12-2-3-13(21)8-15(12)22/h2-5,8H,6-7,9-10H2,1H3
InChIKeyFGRDUZHBCLBOIZ-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.50
Rot. Bonds3

About 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71532926) has the molecular formula C19H16ClF2N3OS and a molecular weight of 407.87 g/mol. Its IUPAC name is 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71532926
Molecular FormulaC19H16ClF2N3OS
Molecular Weight407.87 g/mol
Exact Mass407.07
IUPAC Name1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)s3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C19H16ClF2N3OS/c1-11(26)24-7-6-16-14(10-24)19(17-4-5-18(20)27-17)23-25(16)9-12-2-3-13(21)8-15(12)22/h2-5,8H,6-7,9-10H2,1H3
InChIKeyFGRDUZHBCLBOIZ-UHFFFAOYSA-N
XLogP4.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71532926) is 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(Cl)s3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is FGRDUZHBCLBOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3OS/c1-11(26)24-7-6-16-14(10-24)19(17-4-5-18(20)27-17)23-25(16)9-12-2-3-13(21)8-15(12)22/h2-5,8H,6-7,9-10H2,1H3.
What are the key properties of 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 407.87 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chlorothiophen-2-yl)-1-[(2,4-difluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71532926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).