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

C19H17ClN4O4 — CID 56531959

IUPAC(2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
InChIInChI=1S/C19H17ClN4O4/c1-4-27-15-6-12(9-21)5-14(20)19(15)28-18(26)7-13-10(2)22-16-8-17(25)23-24(16)11(13)3/h5-6,8H,4,7H2,1-3H3,(H,23,25)
InChIKeyQAXLLSNDIVLUQC-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.71
Rot. Bonds5

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

(2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 56531959) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID56531959
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name(2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
InChIInChI=1S/C19H17ClN4O4/c1-4-27-15-6-12(9-21)5-14(20)19(15)28-18(26)7-13-10(2)22-16-8-17(25)23-24(16)11(13)3/h5-6,8H,4,7H2,1-3H3,(H,23,25)
InChIKeyQAXLLSNDIVLUQC-UHFFFAOYSA-N
XLogP2.71
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methylphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 56531627
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-fluorophenyl)acetate
CID 8624307
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(difluoromethoxy)phenyl]acetate
CID 33181839
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 30870537
N-[1-(2,4-dichlorophenyl)ethyl]-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 56531891
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(2-chlorophenoxy)acetate
CID 8624320
6-ethyl-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 23063922
(2-chloro-4-cyano-6-ethoxyphenyl) 4-fluorobenzoate
CID 8624270
(2-chloro-4-cyano-6-ethoxyphenyl) 2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 55511616
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8624349
(2-chloro-4-cyano-6-ethoxyphenyl) 3,5-dimethoxybenzoate
CID 8624290

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (CID 56531959) is (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is CCOc1cc(C#N)cc(Cl)c1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C.
What is the InChIKey of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is QAXLLSNDIVLUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-4-27-15-6-12(9-21)5-14(20)19(15)28-18(26)7-13-10(2)22-16-8-17(25)23-24(16)11(13)3/h5-6,8H,4,7H2,1-3H3,(H,23,25).
What are the key properties of (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 400.82 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-ethoxyphenyl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 56531959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).