2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid

C15H12ClN3O4 — CID 90110510

IUPAC2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid
SMILESCOc1cc(-c2cc(=O)n3[nH]cc(CC(=O)O)c3n2)ccc1Cl
InChIInChI=1S/C15H12ClN3O4/c1-23-12-4-8(2-3-10(12)16)11-6-13(20)19-15(18-11)9(7-17-19)5-14(21)22/h2-4,6-7,17H,5H2,1H3,(H,21,22)
InChIKeyCCBIOMWMZZATLE-UHFFFAOYSA-N
MW333.73 g/mol
LogP1.98
Rot. Bonds4

About 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid

2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid (PubChem CID 90110510) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid
PubChem CID90110510
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid
SMILESCOc1cc(-c2cc(=O)n3[nH]cc(CC(=O)O)c3n2)ccc1Cl
InChIInChI=1S/C15H12ClN3O4/c1-23-12-4-8(2-3-10(12)16)11-6-13(20)19-15(18-11)9(7-17-19)5-14(21)22/h2-4,6-7,17H,5H2,1H3,(H,21,22)
InChIKeyCCBIOMWMZZATLE-UHFFFAOYSA-N
XLogP1.98
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid with MolForge

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Related Compounds

ethyl 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 90110858
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90109319
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 90110904
5-(2,4-dichlorophenyl)-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 22308919
4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769438
2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid
CID 171713982
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-1H-pyrimidin-6-one
CID 136769429
2-(7-chloro-6-methoxy-1-methyl-2-oxoquinolin-3-yl)acetic acid
CID 84642929
3-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 6484562
4-chloro-6-(4-chloro-3-methoxyphenyl)-2-ethylpyrimidine
CID 80935506
5-(3-cyano-4-hydroxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90111856

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid (CID 90110510) is 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid is COc1cc(-c2cc(=O)n3[nH]cc(CC(=O)O)c3n2)ccc1Cl.
What is the InChIKey of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid?
The InChIKey is CCBIOMWMZZATLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-23-12-4-8(2-3-10(12)16)11-6-13(20)19-15(18-11)9(7-17-19)5-14(21)22/h2-4,6-7,17H,5H2,1H3,(H,21,22).
What are the key properties of 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid?
2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid has a molecular weight of 333.73 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 90110510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).