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

C20H20N4O5S — CID 58313964

IUPAC5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cc(-c2ccc(C(=O)O)s2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(12-4-5-12)16-8-13(14-6-7-15(30-14)18(26)27)22-17-11(10-25)9-21-24(16)17/h6-10,12H,4-5H2,1-3H3,(H,26,27)
InChIKeyVINOUVCJEMFRJT-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.87
Rot. Bonds5

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

5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 58313964) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID58313964
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cc(-c2ccc(C(=O)O)s2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(12-4-5-12)16-8-13(14-6-7-15(30-14)18(26)27)22-17-11(10-25)9-21-24(16)17/h6-10,12H,4-5H2,1-3H3,(H,26,27)
InChIKeyVINOUVCJEMFRJT-UHFFFAOYSA-N
XLogP3.87
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 58313964) is 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is CC(C)(C)OC(=O)N(c1cc(-c2ccc(C(=O)O)s2)nc2c(C=O)cnn12)C1CC1.
What is the InChIKey of 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is VINOUVCJEMFRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(12-4-5-12)16-8-13(14-6-7-15(30-14)18(26)27)22-17-11(10-25)9-21-24(16)17/h6-10,12H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58313964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).