tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

C14H15ClF3N5O2 — CID 71538935

IUPACtert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(Nc2nc(Cl)ncc2C(F)(F)F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C14H15ClF3N5O2/c1-7-5-9(22-23(7)12(24)25-13(2,3)4)20-10-8(14(16,17)18)6-19-11(15)21-10/h5-6H,1-4H3,(H,19,20,21,22)
InChIKeyPDBAUKJEBQYWIO-UHFFFAOYSA-N
MW377.75 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 71538935) has the molecular formula C14H15ClF3N5O2 and a molecular weight of 377.75 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID71538935
Molecular FormulaC14H15ClF3N5O2
Molecular Weight377.75 g/mol
Exact Mass377.09
IUPAC Nametert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(Nc2nc(Cl)ncc2C(F)(F)F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C14H15ClF3N5O2/c1-7-5-9(22-23(7)12(24)25-13(2,3)4)20-10-8(14(16,17)18)6-19-11(15)21-10/h5-6H,1-4H3,(H,19,20,21,22)
InChIKeyPDBAUKJEBQYWIO-UHFFFAOYSA-N
XLogP4.18
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(r)-t-Butyl 4-(2-chloro-4-((1,5-dimethyl-1h-pyrazol-3-yl)amino)pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485104
1-(2,2-difluoroethyl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]pyrazol-3-amine
CID 132390996
2-chloro-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 58255169
2-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 68340295
Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 71538934
n4-(5-Methyl-1h-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 86653272
Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-methylpyrazole-1-carboxylate
CID 117788432
Tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 117796572
tert-butyl N-[1-pyrimidin-5-yl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 122491109
N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 141271822
Tert-butyl 3-[(5-fluoro-2-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
CID 144548217
tert-butyl N-[1-pyrazin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (CID 71538935) is tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is Cc1cc(Nc2nc(Cl)ncc2C(F)(F)F)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is PDBAUKJEBQYWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5O2/c1-7-5-9(22-23(7)12(24)25-13(2,3)4)20-10-8(14(16,17)18)6-19-11(15)21-10/h5-6H,1-4H3,(H,19,20,21,22).
What are the key properties of tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 377.75 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 71538935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).