methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate

C20H21N5O3 — CID 20929129

IUPACmethyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCn2nc(-c3cccn3C)cc21
InChIInChI=1S/C20H21N5O3/c1-23-10-5-9-17(23)16-13-18-24(11-6-12-25(18)22-16)20(27)21-15-8-4-3-7-14(15)19(26)28-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,27)
InChIKeyUBBCGAIVOOOVNH-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 20929129) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID20929129
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCn2nc(-c3cccn3C)cc21
InChIInChI=1S/C20H21N5O3/c1-23-10-5-9-17(23)16-13-18-24(11-6-12-25(18)22-16)20(27)21-15-8-4-3-7-14(15)19(26)28-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,27)
InChIKeyUBBCGAIVOOOVNH-UHFFFAOYSA-N
XLogP3.12
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate (CID 20929129) is methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCCn2nc(-c3cccn3C)cc21.
What is the InChIKey of methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is UBBCGAIVOOOVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-23-10-5-9-17(23)16-13-18-24(11-6-12-25(18)22-16)20(27)21-15-8-4-3-7-14(15)19(26)28-2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,27).
What are the key properties of methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-methylpyrrol-2-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 20929129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).