tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate

C14H17ClN4O3 — CID 138595629

IUPACtert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate
SMILESCCc1cc(=O)n(C(=O)OC(C)(C)C)n1-c1ccnc(Cl)n1
InChIInChI=1S/C14H17ClN4O3/c1-5-9-8-11(20)19(13(21)22-14(2,3)4)18(9)10-6-7-16-12(15)17-10/h6-8H,5H2,1-4H3
InChIKeyIGZXOZUZIDVINS-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate

tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate (PubChem CID 138595629) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate
PubChem CID138595629
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Nametert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate
SMILESCCc1cc(=O)n(C(=O)OC(C)(C)C)n1-c1ccnc(Cl)n1
InChIInChI=1S/C14H17ClN4O3/c1-5-9-8-11(20)19(13(21)22-14(2,3)4)18(9)10-6-7-16-12(15)17-10/h6-8H,5H2,1-4H3
InChIKeyIGZXOZUZIDVINS-UHFFFAOYSA-N
XLogP2.43
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 155294375
tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138595667
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
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tert-butyl 3-(2-chloropyrimidin-4-yl)indole-1-carboxylate
CID 156694217
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl 2-(2-chloropyrimidin-4-yl)-6-methylindole-1-carboxylate
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tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
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tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate (CID 138595629) is tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate is CCc1cc(=O)n(C(=O)OC(C)(C)C)n1-c1ccnc(Cl)n1.
What is the InChIKey of tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate?
The InChIKey is IGZXOZUZIDVINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-5-9-8-11(20)19(13(21)22-14(2,3)4)18(9)10-6-7-16-12(15)17-10/h6-8H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate?
tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate has a molecular weight of 324.77 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate is sourced from PubChem (CID 138595629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).