[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

C25H27N5O2 — CID 118674479

IUPAC[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)CC2(C)C)c1
InChIInChI=1S/C25H27N5O2/c1-25(2)11-17(15-29(25)24(31)19-5-4-6-22(10-19)32-3)16-30-23-8-7-18(9-20(23)14-28-30)21-12-26-27-13-21/h4-10,12-14,17H,11,15-16H2,1-3H3,(H,26,27)
InChIKeySQGIIQCGEWJJQG-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.38
Rot. Bonds5

About [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone

[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 118674479) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID118674479
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)CC2(C)C)c1
InChIInChI=1S/C25H27N5O2/c1-25(2)11-17(15-29(25)24(31)19-5-4-6-22(10-19)32-3)16-30-23-8-7-18(9-20(23)14-28-30)21-12-26-27-13-21/h4-10,12-14,17H,11,15-16H2,1-3H3,(H,26,27)
InChIKeySQGIIQCGEWJJQG-UHFFFAOYSA-N
XLogP4.38
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone (CID 118674479) is [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)CC2(C)C)c1.
What is the InChIKey of [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is SQGIIQCGEWJJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-25(2)11-17(15-29(25)24(31)19-5-4-6-22(10-19)32-3)16-30-23-8-7-18(9-20(23)14-28-30)21-12-26-27-13-21/h4-10,12-14,17H,11,15-16H2,1-3H3,(H,26,27).
What are the key properties of [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
[2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 429.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 118674479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).