2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

C23H22ClN3O2 — CID 53092944

IUPAC2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCOc1ccccc1-c1cc2c(=O)n(Cc3cccc(Cl)c3)ccn2n1
InChIInChI=1S/C23H22ClN3O2/c1-2-3-13-29-22-10-5-4-9-19(22)20-15-21-23(28)26(11-12-27(21)25-20)16-17-7-6-8-18(24)14-17/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyRTPLHALRGMIUME-UHFFFAOYSA-N
MW407.90 g/mol
LogP5.04
Rot. Bonds7

About 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one

2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 53092944) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
PubChem CID53092944
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCOc1ccccc1-c1cc2c(=O)n(Cc3cccc(Cl)c3)ccn2n1
InChIInChI=1S/C23H22ClN3O2/c1-2-3-13-29-22-10-5-4-9-19(22)20-15-21-23(28)26(11-12-27(21)25-20)16-17-7-6-8-18(24)14-17/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyRTPLHALRGMIUME-UHFFFAOYSA-N
XLogP5.04
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-butoxyphenyl)-5-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092949
2-(2-butoxyphenyl)-5-ethylpyrazolo[1,5-a]pyrazin-4-one
CID 172906699
2-[2-(2-butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(cyclopropylmethyl)acetamide
CID 172906786
2-(2-butoxyphenyl)-5-(3-oxo-3-thiomorpholin-4-ylpropyl)pyrazolo[1,5-a]pyrazin-4-one
CID 172906802
5-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 163353551
5-[(3,4-dimethylphenyl)methyl]-2-naphthalen-1-ylpyrazolo[1,5-a]pyrazin-4-one
CID 53332168
2-(4-ethoxyphenyl)-5-[(3-fluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53093019
2-naphthalen-1-yl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53332186
5-[(2-fluorophenyl)methyl]-2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 71802710
2-[2-(2-butoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 27372712
2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092928
5-benzyl-2-cyclopropylpyrazolo[1,5-a]pyrazin-4-one
CID 171146184

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one (CID 53092944) is 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is CCCCOc1ccccc1-c1cc2c(=O)n(Cc3cccc(Cl)c3)ccn2n1.
What is the InChIKey of 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is RTPLHALRGMIUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-2-3-13-29-22-10-5-4-9-19(22)20-15-21-23(28)26(11-12-27(21)25-20)16-17-7-6-8-18(24)14-17/h4-12,14-15H,2-3,13,16H2,1H3.
What are the key properties of 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one?
2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 407.90 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyphenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 53092944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).