ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate

C21H20N6O3 — CID 67388015

IUPACethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIInChI=1S/C21H20N6O3/c1-3-27-12-15(20(29)30-4-2)18(25-27)19(28)23-17-10-11-26-13-16(22-21(26)24-17)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H,22,23,24,28)
InChIKeyRITBWGAJAUWYKK-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.04
Rot. Bonds6

About ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate

ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 67388015) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate
PubChem CID67388015
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Nameethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC)nc1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1
InChIInChI=1S/C21H20N6O3/c1-3-27-12-15(20(29)30-4-2)18(25-27)19(28)23-17-10-11-26-13-16(22-21(26)24-17)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H,22,23,24,28)
InChIKeyRITBWGAJAUWYKK-UHFFFAOYSA-N
XLogP3.04
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate (CID 67388015) is ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(CC)nc1C(=O)Nc1ccn2cc(-c3ccccc3)nc2n1.
What is the InChIKey of ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is RITBWGAJAUWYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-3-27-12-15(20(29)30-4-2)18(25-27)19(28)23-17-10-11-26-13-16(22-21(26)24-17)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H,22,23,24,28).
What are the key properties of ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate?
ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[(2-phenylimidazo[1,2-a]pyrimidin-7-yl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 67388015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).