methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate

C7H9F2N3O2 — CID 134278256

IUPACmethyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)cnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c1-14-7(13)6-4(10)2-11-12(6)3-5(8)9/h2,5H,3,10H2,1H3
InChIKeyTYQKEUQZSMKHHQ-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.52
Rot. Bonds3

About methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate

methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate (PubChem CID 134278256) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
PubChem CID134278256
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Namemethyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)cnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c1-14-7(13)6-4(10)2-11-12(6)3-5(8)9/h2,5H,3,10H2,1H3
InChIKeyTYQKEUQZSMKHHQ-UHFFFAOYSA-N
XLogP0.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate (CID 134278256) is methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate is COC(=O)c1c(N)cnn1CC(F)F.
What is the InChIKey of methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
The InChIKey is TYQKEUQZSMKHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-14-7(13)6-4(10)2-11-12(6)3-5(8)9/h2,5H,3,10H2,1H3.
What are the key properties of methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate has a molecular weight of 205.16 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 134278256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).