3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

C9H12F3N3O2 — CID 66124035

IUPAC3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCCC(F)(F)F)c1N
InChIInChI=1S/C9H12F3N3O2/c1-5-6(13)7(15(2)14-5)8(16)17-4-3-9(10,11)12/h3-4,13H2,1-2H3
InChIKeyPQADUEVDYJBRBL-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.42
Rot. Bonds3

About 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66124035) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66124035
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCCC(F)(F)F)c1N
InChIInChI=1S/C9H12F3N3O2/c1-5-6(13)7(15(2)14-5)8(16)17-4-3-9(10,11)12/h3-4,13H2,1-2H3
InChIKeyPQADUEVDYJBRBL-UHFFFAOYSA-N
XLogP1.42
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-formyl-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 22356652
methyl 4-amino-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 15836223
methyl 4-amino-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 20715109
Ethyl 1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 50896718
Ethyl 5-(difluoromethyl)-1-methyl-1H-pyrazole-3-carboxylate
CID 71668973
ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 71668974
methyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 2743727
3-(4-amino-1,3-dimethyl-1H-pyrazole-5-carbonyloxy)propanoic acid hydrochloride
CID 165942127
Ethyl 1,3,4-trimethyl-1H-pyrazole-5-carboxylate
CID 9855653
Ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-5-carboxylate
CID 14049150
Ethyl 1-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 14836873
ethyl 3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 57441025

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66124035) is 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OCCC(F)(F)F)c1N.
What is the InChIKey of 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is PQADUEVDYJBRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-5-6(13)7(15(2)14-5)8(16)17-4-3-9(10,11)12/h3-4,13H2,1-2H3.
What are the key properties of 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66124035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).