methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

C21H22N4O5S — CID 58313999

IUPACmethyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C21H22N4O5S/c1-21(2,3)30-20(28)24(13-5-6-13)17-9-14(15-7-8-16(31-15)19(27)29-4)23-18-12(11-26)10-22-25(17)18/h7-11,13H,5-6H2,1-4H3
InChIKeyHYWVIWGOEZUATA-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.96
Rot. Bonds5

About methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (PubChem CID 58313999) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
PubChem CID58313999
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Namemethyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)s1
InChIInChI=1S/C21H22N4O5S/c1-21(2,3)30-20(28)24(13-5-6-13)17-9-14(15-7-8-16(31-15)19(27)29-4)23-18-12(11-26)10-22-25(17)18/h7-11,13H,5-6H2,1-4H3
InChIKeyHYWVIWGOEZUATA-UHFFFAOYSA-N
XLogP3.96
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (CID 58313999) is methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)s1.
What is the InChIKey of methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
The InChIKey is HYWVIWGOEZUATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-21(2,3)30-20(28)24(13-5-6-13)17-9-14(15-7-8-16(31-15)19(27)29-4)23-18-12(11-26)10-22-25(17)18/h7-11,13H,5-6H2,1-4H3.
What are the key properties of methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?
methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58313999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).