methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate

C8H10F3N3O2 — CID 174686653

IUPACmethyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)cnn1CCC(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-16-7(15)6-5(12)4-13-14(6)3-2-8(9,10)11/h4H,2-3,12H2,1H3
InChIKeyPXGPBQXXEBGKIT-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.20
Rot. Bonds3

About methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate

methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate (PubChem CID 174686653) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
PubChem CID174686653
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Namemethyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)cnn1CCC(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-16-7(15)6-5(12)4-13-14(6)3-2-8(9,10)11/h4H,2-3,12H2,1H3
InChIKeyPXGPBQXXEBGKIT-UHFFFAOYSA-N
XLogP1.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.20
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-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate (CID 174686653) is methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate is COC(=O)c1c(N)cnn1CCC(F)(F)F.
What is the InChIKey of methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The InChIKey is PXGPBQXXEBGKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-16-7(15)6-5(12)4-13-14(6)3-2-8(9,10)11/h4H,2-3,12H2,1H3.
What are the key properties of methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.20, 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-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 174686653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).