1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one

C18H21F2N3O2 — CID 56739147

IUPAC1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)C(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C18H21F2N3O2/c1-18(2,10-25-3)17(24)23-7-6-15-12(9-23)16(22-21-15)11-4-5-13(19)14(20)8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyGYCZWSGIGXSDKO-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.91
Rot. Bonds4

About 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one

1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one (PubChem CID 56739147) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one
PubChem CID56739147
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one
SMILESCOCC(C)(C)C(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C18H21F2N3O2/c1-18(2,10-25-3)17(24)23-7-6-15-12(9-23)16(22-21-15)11-4-5-13(19)14(20)8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyGYCZWSGIGXSDKO-UHFFFAOYSA-N
XLogP2.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one (CID 56739147) is 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one is COCC(C)(C)C(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one?
The InChIKey is GYCZWSGIGXSDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-18(2,10-25-3)17(24)23-7-6-15-12(9-23)16(22-21-15)11-4-5-13(19)14(20)8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22).
What are the key properties of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one?
1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one has a molecular weight of 349.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one is sourced from PubChem (CID 56739147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).