(4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate

C20H21ClN4O2 — CID 38420781

IUPAC(4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)OCc3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C20H21ClN4O2/c1-12-9-13(2)23-20(22-12)25-15(4)18(14(3)24-25)10-19(26)27-11-16-5-7-17(21)8-6-16/h5-9H,10-11H2,1-4H3
InChIKeyIOUXQTYYBQXQMR-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.84
Rot. Bonds5

About (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate

(4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 38420781) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID38420781
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name(4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)OCc3ccc(Cl)cc3)c2C)n1
InChIInChI=1S/C20H21ClN4O2/c1-12-9-13(2)23-20(22-12)25-15(4)18(14(3)24-25)10-19(26)27-11-16-5-7-17(21)8-6-16/h5-9H,10-11H2,1-4H3
InChIKeyIOUXQTYYBQXQMR-UHFFFAOYSA-N
XLogP3.84
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
CID 71937397
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(2,4,6-trimethylpyrimidin-5-yl)methyl]acetamide
CID 99792583
[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
CID 99785071
2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-propan-2-ylbenzamide
CID 55672775
N-[2-(diethylamino)-2-oxoethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
CID 39949622
methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate
CID 31855694
methyl 2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381135
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55596011
ethyl 2-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)acetate
CID 61381012
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 47090245
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 31978876

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate (CID 38420781) is (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate is Cc1cc(C)nc(-n2nc(C)c(CC(=O)OCc3ccc(Cl)cc3)c2C)n1.
What is the InChIKey of (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is IOUXQTYYBQXQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-12-9-13(2)23-20(22-12)25-15(4)18(14(3)24-25)10-19(26)27-11-16-5-7-17(21)8-6-16/h5-9H,10-11H2,1-4H3.
What are the key properties of (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
(4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 384.87 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 38420781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).