tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate

C14H16ClFN4O2 — CID 168824078

IUPACtert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1-c1nc(Cl)ncc1F
InChIInChI=1S/C14H16ClFN4O2/c1-7-10(11-9(16)6-17-12(15)18-11)8(2)20(19-7)13(21)22-14(3,4)5/h6H,1-5H3
InChIKeyXFWSMNBFFFWGAO-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate

tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate (PubChem CID 168824078) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
PubChem CID168824078
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Nametert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1-c1nc(Cl)ncc1F
InChIInChI=1S/C14H16ClFN4O2/c1-7-10(11-9(16)6-17-12(15)18-11)8(2)20(19-7)13(21)22-14(3,4)5/h6H,1-5H3
InChIKeyXFWSMNBFFFWGAO-UHFFFAOYSA-N
XLogP3.53
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
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CID 170699324
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl piperidine-1-carboxylate;2-chloro-5-fluoropyrimidin-4-amine
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tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
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tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 4-[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[1-(5-fluoro-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 159519606
tert-butyl 4-amino-3-(2-fluorophenyl)-5-methylpyrazole-1-carboxylate
CID 42873969
tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 175916540
tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 146296445
diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
CID 86725111
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate (CID 168824078) is tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c(C)c1-c1nc(Cl)ncc1F.
What is the InChIKey of tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate?
The InChIKey is XFWSMNBFFFWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-7-10(11-9(16)6-17-12(15)18-11)8(2)20(19-7)13(21)22-14(3,4)5/h6H,1-5H3.
What are the key properties of tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate?
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate has a molecular weight of 326.76 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate is sourced from PubChem (CID 168824078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).