methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate

C8H8F3N3O3 — CID 19341568

IUPACmethyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-14-3-4(5(13-14)6(15)17-2)12-7(16)8(9,10)11/h3H,1-2H3,(H,12,16)
InChIKeyNWVQQVXWLAFBRA-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.71
Rot. Bonds2

About methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate (PubChem CID 19341568) has the molecular formula C8H8F3N3O3 and a molecular weight of 251.16 g/mol. Its IUPAC name is methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
PubChem CID19341568
Molecular FormulaC8H8F3N3O3
Molecular Weight251.16 g/mol
Exact Mass251.05
IUPAC Namemethyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O3/c1-14-3-4(5(13-14)6(15)17-2)12-7(16)8(9,10)11/h3H,1-2H3,(H,12,16)
InChIKeyNWVQQVXWLAFBRA-UHFFFAOYSA-N
XLogP0.71
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate
CID 7017722
methyl 4-amino-1-methyl-1H-pyrazole-5-carboxylate
CID 4715109
methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate hydrochloride
CID 45156285
4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-pyrazole-3-carboxylic acid
CID 138040743
Methyl 4-{[2-(4-chloro-5-methyl-1H-pyrazol-1-YL)propanoyl]amino}-1-ethyl-1H-pyrazole-3-carboxylate
CID 4776743
4-amino-1-methyl-1H-pyrazole-3-carboxylic acid hydrochloride
CID 45157158
Methyl 4-amino-1-(difluoromethyl)-1H-pyrazole-3-carboxylate
CID 107344737
methyl 4-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylate hydrochloride
CID 146155798
Methyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
CID 19342184
1-methyl-4-(trifluoroacetamido)-1H-pyrazole-5-carboxylic acid
CID 19406114
4-amino-1-methyl-1H-pyrazole-3-carboxylic acid
CID 21891701
(4,4-Difluoro-3-methylbut-3-enyl) 1-(4,4-difluoro-3-methylbut-3-enyl)-4-nitropyrazole-3-carboxylate
CID 69182257

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate (CID 19341568) is methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
The InChIKey is NWVQQVXWLAFBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O3/c1-14-3-4(5(13-14)6(15)17-2)12-7(16)8(9,10)11/h3H,1-2H3,(H,12,16).
What are the key properties of methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate has a molecular weight of 251.16 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19341568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).