(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C18H20ClN3O3 — CID 18074468

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCC(=O)N3CCCC3)cc2)c(C)c1Cl
InChIInChI=1S/C18H20ClN3O3/c1-12-17(19)13(2)22(20-12)15-7-5-14(6-8-15)18(24)25-11-16(23)21-9-3-4-10-21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyMPYPYXZUTATKGQ-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.92
Rot. Bonds4

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 18074468) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID18074468
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCC(=O)N3CCCC3)cc2)c(C)c1Cl
InChIInChI=1S/C18H20ClN3O3/c1-12-17(19)13(2)22(20-12)15-7-5-14(6-8-15)18(24)25-11-16(23)21-9-3-4-10-21/h5-8H,3-4,9-11H2,1-2H3
InChIKeyMPYPYXZUTATKGQ-UHFFFAOYSA-N
XLogP2.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502091
[2-(azocan-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074725
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2553612
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502125
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
[2-(azepan-1-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
CID 5128191
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502089
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane
CID 145271247
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 55398511

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 18074468) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)OCC(=O)N3CCCC3)cc2)c(C)c1Cl.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is MPYPYXZUTATKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12-17(19)13(2)22(20-12)15-7-5-14(6-8-15)18(24)25-11-16(23)21-9-3-4-10-21/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 361.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 18074468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).