2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid

C23H21N3O3 — CID 3074889

IUPAC2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc2cc[nH]n2c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H21N3O3/c1-2-5-20-19(22(27)26-21(25-20)12-13-24-26)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)23(28)29/h3-4,6-13,24H,2,5,14H2,1H3,(H,28,29)
InChIKeyNHHVQPWNYREWJP-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.93
Rot. Bonds6

About 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid

2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid (PubChem CID 3074889) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
PubChem CID3074889
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc2cc[nH]n2c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H21N3O3/c1-2-5-20-19(22(27)26-21(25-20)12-13-24-26)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)23(28)29/h3-4,6-13,24H,2,5,14H2,1H3,(H,28,29)
InChIKeyNHHVQPWNYREWJP-UHFFFAOYSA-N
XLogP3.93
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid (CID 3074889) is 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid is CCCc1nc2cc[nH]n2c(=O)c1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
The InChIKey is NHHVQPWNYREWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-5-20-19(22(27)26-21(25-20)12-13-24-26)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)23(28)29/h3-4,6-13,24H,2,5,14H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid?
2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 3074889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).