4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid

C14H13N3O3 — CID 20885436

IUPAC4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C14H13N3O3/c18-13-6-8-17-12(5-7-15-17)16(13)9-10-1-3-11(4-2-10)14(19)20/h1-5,7H,6,8-9H2,(H,19,20)
InChIKeyHBSUNJUXTDHJDG-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.52
Rot. Bonds3

About 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid

4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid (PubChem CID 20885436) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid
PubChem CID20885436
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C14H13N3O3/c18-13-6-8-17-12(5-7-15-17)16(13)9-10-1-3-11(4-2-10)14(19)20/h1-5,7H,6,8-9H2,(H,19,20)
InChIKeyHBSUNJUXTDHJDG-UHFFFAOYSA-N
XLogP1.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919984
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 20919982
4-[[4-(2,3-dihydroindole-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 20920038
N-[(4-methoxyphenyl)methyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53023090
N-(3-methoxypropyl)-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920002
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50759144
N-[2-(1-adamantyl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53049844
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
N-(2,3-dimethylcyclohexyl)-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919998
methyl 2-[[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]amino]benzoate
CID 53023091
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53003687
N-[(2R)-1-(furan-2-yl)propan-2-yl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 93052356

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid (CID 20885436) is 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)CCn3nccc32)cc1.
What is the InChIKey of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid?
The InChIKey is HBSUNJUXTDHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-13-6-8-17-12(5-7-15-17)16(13)9-10-1-3-11(4-2-10)14(19)20/h1-5,7H,6,8-9H2,(H,19,20).
What are the key properties of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid?
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 20885436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).