2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

C21H22N4O3 — CID 134431246

IUPAC2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2CC2C(=O)O)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1
InChIInChI=1S/C21H22N4O3/c1-11-7-13(15-9-16(15)21(27)28)5-6-14(11)17-10-19-22-18(20(26)24(3)4)8-12(2)25(19)23-17/h5-8,10,15-16H,9H2,1-4H3,(H,27,28)
InChIKeyOVAAYKHESFFPQZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.90
Rot. Bonds4

About 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid

2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (PubChem CID 134431246) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
PubChem CID134431246
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C2CC2C(=O)O)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1
InChIInChI=1S/C21H22N4O3/c1-11-7-13(15-9-16(15)21(27)28)5-6-14(11)17-10-19-22-18(20(26)24(3)4)8-12(2)25(19)23-17/h5-8,10,15-16H,9H2,1-4H3,(H,27,28)
InChIKeyOVAAYKHESFFPQZ-UHFFFAOYSA-N
XLogP2.90
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid (CID 134431246) is 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is Cc1cc(C2CC2C(=O)O)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1.
What is the InChIKey of 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OVAAYKHESFFPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-11-7-13(15-9-16(15)21(27)28)5-6-14(11)17-10-19-22-18(20(26)24(3)4)8-12(2)25(19)23-17/h5-8,10,15-16H,9H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid?
2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134431246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).