tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate

C12H12Cl2N4O2 — CID 170699324

IUPACtert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(-c2nc(Cl)ncc2Cl)n1
InChIInChI=1S/C12H12Cl2N4O2/c1-12(2,3)20-11(19)18-5-4-8(17-18)9-7(13)6-15-10(14)16-9/h4-6H,1-3H3
InChIKeyPRGNRZXUAKZNOS-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate

tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate (PubChem CID 170699324) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
PubChem CID170699324
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Nametert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(-c2nc(Cl)ncc2Cl)n1
InChIInChI=1S/C12H12Cl2N4O2/c1-12(2,3)20-11(19)18-5-4-8(17-18)9-7(13)6-15-10(14)16-9/h4-6H,1-3H3
InChIKeyPRGNRZXUAKZNOS-UHFFFAOYSA-N
XLogP3.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 175916540
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
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tert-butyl 4-(2,5-dichloropyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627326
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 168824078
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 171661211
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
tert-butyl 3-ethynylpyrazole-1-carboxylate
CID 150227758
tert-butyl 4-[3-(2,5-dichloropyrimidin-4-yl)pyrazolo[1,5-a]pyridin-6-yl]piperidine-1-carboxylate
CID 171661473
tert-butyl (3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155454969
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate
CID 175991373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate (CID 170699324) is tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(-c2nc(Cl)ncc2Cl)n1.
What is the InChIKey of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate?
The InChIKey is PRGNRZXUAKZNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c1-12(2,3)20-11(19)18-5-4-8(17-18)9-7(13)6-15-10(14)16-9/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate?
tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate has a molecular weight of 315.16 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 170699324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).