(4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

C17H16ClN3O3 — CID 56531627

IUPAC(4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1cc(Cl)ccc1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
InChIInChI=1S/C17H16ClN3O3/c1-9-6-12(18)4-5-14(9)24-17(23)7-13-10(2)19-15-8-16(22)20-21(15)11(13)3/h4-6,8H,7H2,1-3H3,(H,20,22)
InChIKeyFRISKBMSBQHGQR-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.75
Rot. Bonds3

About (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

(4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 56531627) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID56531627
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name(4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCc1cc(Cl)ccc1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
InChIInChI=1S/C17H16ClN3O3/c1-9-6-12(18)4-5-14(9)24-17(23)7-13-10(2)19-15-8-16(22)20-21(15)11(13)3/h4-6,8H,7H2,1-3H3,(H,20,22)
InChIKeyFRISKBMSBQHGQR-UHFFFAOYSA-N
XLogP2.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[[2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-3-phenylpropanoate
CID 56531842
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(1H-indol-5-yl)-N-(4-methylpentan-2-yl)acetamide
CID 56576607
2-amino-N-[(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]propanamide
CID 119888547
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 56531981
5,7-dimethyl-6-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 131960506
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 56532024
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
(2,5-dimethylphenyl) 2-[[2-(4-chlorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetate
CID 46322334
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 56531961
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 56531847
3-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 51100400
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 56576894

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (CID 56531627) is (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is Cc1cc(Cl)ccc1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is FRISKBMSBQHGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-9-6-12(18)4-5-14(9)24-17(23)7-13-10(2)19-15-8-16(22)20-21(15)11(13)3/h4-6,8H,7H2,1-3H3,(H,20,22).
What are the key properties of (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
(4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 345.79 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 56531627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).