4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

C20H20N4O5S — CID 87325540

IUPAC4-[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(-c2csc(C(=O)O)c2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(13-4-5-13)16-7-14(11-6-15(18(26)27)30-10-11)22-17-12(9-25)8-21-24(16)17/h6-10,13H,4-5H2,1-3H3,(H,26,27)
InChIKeyWHJAYCIUKFMYAB-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.87
Rot. Bonds5

About 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid

4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 87325540) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID87325540
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name4-[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(-c2csc(C(=O)O)c2)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(13-4-5-13)16-7-14(11-6-15(18(26)27)30-10-11)22-17-12(9-25)8-21-24(16)17/h6-10,13H,4-5H2,1-3H3,(H,26,27)
InChIKeyWHJAYCIUKFMYAB-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 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 87325540) is 4-[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 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[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(-c2csc(C(=O)O)c2)nc2c(C=O)cnn12)C1CC1.
What is the InChIKey of 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is WHJAYCIUKFMYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-20(2,3)29-19(28)23(13-4-5-13)16-7-14(11-6-15(18(26)27)30-10-11)22-17-12(9-25)8-21-24(16)17/h6-10,13H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 4-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylic acid?
4-[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 4-[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 87325540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).