ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate

C12H12ClF2N5O2 — CID 177241738

IUPACethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H12ClF2N5O2/c1-2-22-11(21)8-4-16-12(13)19-10(8)18-7-3-17-20(5-7)6-9(14)15/h3-5,9H,2,6H2,1H3,(H,16,18,19)
InChIKeyVIOYLYLCYDLXBY-UHFFFAOYSA-N
MW331.71 g/mol
LogP2.51
Rot. Bonds6

About ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate

ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 177241738) has the molecular formula C12H12ClF2N5O2 and a molecular weight of 331.71 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID177241738
Molecular FormulaC12H12ClF2N5O2
Molecular Weight331.71 g/mol
Exact Mass331.06
IUPAC Nameethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Nc1cnn(CC(F)F)c1
InChIInChI=1S/C12H12ClF2N5O2/c1-2-22-11(21)8-4-16-12(13)19-10(8)18-7-3-17-20(5-7)6-9(14)15/h3-5,9H,2,6H2,1H3,(H,16,18,19)
InChIKeyVIOYLYLCYDLXBY-UHFFFAOYSA-N
XLogP2.51
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate (CID 177241738) is ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Nc1cnn(CC(F)F)c1.
What is the InChIKey of ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is VIOYLYLCYDLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N5O2/c1-2-22-11(21)8-4-16-12(13)19-10(8)18-7-3-17-20(5-7)6-9(14)15/h3-5,9H,2,6H2,1H3,(H,16,18,19).
What are the key properties of ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 331.71 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 177241738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).