1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone

C21H27N3O3 — CID 126776275

IUPAC1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
SMILESCOc1cc(OC)cc(C2CCN(C(=O)Cc3n[nH]c4c3CCCC4)C2)c1
InChIInChI=1S/C21H27N3O3/c1-26-16-9-15(10-17(11-16)27-2)14-7-8-24(13-14)21(25)12-20-18-5-3-4-6-19(18)22-23-20/h9-11,14H,3-8,12-13H2,1-2H3,(H,22,23)
InChIKeyBBHDNCCJQQRZFB-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.86
Rot. Bonds5

About 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone

1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone (PubChem CID 126776275) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
PubChem CID126776275
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
SMILESCOc1cc(OC)cc(C2CCN(C(=O)Cc3n[nH]c4c3CCCC4)C2)c1
InChIInChI=1S/C21H27N3O3/c1-26-16-9-15(10-17(11-16)27-2)14-7-8-24(13-14)21(25)12-20-18-5-3-4-6-19(18)22-23-20/h9-11,14H,3-8,12-13H2,1-2H3,(H,22,23)
InChIKeyBBHDNCCJQQRZFB-UHFFFAOYSA-N
XLogP2.86
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
The IUPAC name of 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone (CID 126776275) is 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone.
What is the SMILES notation for 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
The canonical SMILES for 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone is COc1cc(OC)cc(C2CCN(C(=O)Cc3n[nH]c4c3CCCC4)C2)c1.
What is the InChIKey of 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
The InChIKey is BBHDNCCJQQRZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-16-9-15(10-17(11-16)27-2)14-7-8-24(13-14)21(25)12-20-18-5-3-4-6-19(18)22-23-20/h9-11,14H,3-8,12-13H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone?
1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone is sourced from PubChem (CID 126776275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).