4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid

C18H18N4O2 — CID 138391850

IUPAC4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)n2nc(C3CCCN3)cc2n1
InChIInChI=1S/C18H18N4O2/c1-11-9-16(12-4-6-13(7-5-12)18(23)24)22-17(20-11)10-15(21-22)14-3-2-8-19-14/h4-7,9-10,14,19H,2-3,8H2,1H3,(H,23,24)
InChIKeyLVOIJJOAHNLNEE-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.83
Rot. Bonds3

About 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid

4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid (PubChem CID 138391850) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
PubChem CID138391850
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)n2nc(C3CCCN3)cc2n1
InChIInChI=1S/C18H18N4O2/c1-11-9-16(12-4-6-13(7-5-12)18(23)24)22-17(20-11)10-15(21-22)14-3-2-8-19-14/h4-7,9-10,14,19H,2-3,8H2,1H3,(H,23,24)
InChIKeyLVOIJJOAHNLNEE-UHFFFAOYSA-N
XLogP2.83
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid (CID 138391850) is 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)n2nc(C3CCCN3)cc2n1.
What is the InChIKey of 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The InChIKey is LVOIJJOAHNLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11-9-16(12-4-6-13(7-5-12)18(23)24)22-17(20-11)10-15(21-22)14-3-2-8-19-14/h4-7,9-10,14,19H,2-3,8H2,1H3,(H,23,24).
What are the key properties of 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid has a molecular weight of 322.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-pyrrolidin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 138391850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).