methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate

C10H13F3N4O4 — CID 58935537

IUPACmethyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCOCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C10H13F3N4O4/c1-20-9(19)6-5(14)7(8(15)18)17(16-6)2-3-21-4-10(11,12)13/h2-4,14H2,1H3,(H2,15,18)
InChIKeyQWYBTWRKSCCEAD-UHFFFAOYSA-N
MW310.23 g/mol
LogP-0.07
Rot. Bonds6

About methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate

methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate (PubChem CID 58935537) has the molecular formula C10H13F3N4O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
PubChem CID58935537
Molecular FormulaC10H13F3N4O4
Molecular Weight310.23 g/mol
Exact Mass310.09
IUPAC Namemethyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCOCC(F)(F)F)c(C(N)=O)c1N
InChIInChI=1S/C10H13F3N4O4/c1-20-9(19)6-5(14)7(8(15)18)17(16-6)2-3-21-4-10(11,12)13/h2-4,14H2,1H3,(H2,15,18)
InChIKeyQWYBTWRKSCCEAD-UHFFFAOYSA-N
XLogP-0.07
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate
CID 11777474
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
methyl (10S)-4-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3(7),5,8-triene-6-carboxylate
CID 9992858
Methyl 4-amino-5-carbamoyl-1-[2-(3-fluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799201
Methyl 4-amino-5-carbamoyl-1-[2-(2,2-difluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 57799209
Methyl 4-amino-5-carbamoyl-1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799239
Methyl 5-carbamoyl-4-nitro-1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799248
methyl 5,7-dioxo-1-[2-(3,3,3-trifluoropropoxy)ethyl]-4H-pyrazolo[4,3-d]pyrimidine-3-carboxylate
CID 57799252
Methyl 5-carbamoyl-1-[2-(2,2-difluoroethoxy)ethyl]-4-nitropyrazole-3-carboxylate
CID 57799255
methyl 1-[2-(3-fluoropropoxy)ethyl]-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-3-carboxylate
CID 57799263
methyl 1-[2-(2,2-difluoroethoxy)ethyl]-5,7-dioxo-4H-pyrazolo[4,3-d]pyrimidine-3-carboxylate
CID 57799269

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate (CID 58935537) is methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate is COC(=O)c1nn(CCOCC(F)(F)F)c(C(N)=O)c1N.
What is the InChIKey of methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
The InChIKey is QWYBTWRKSCCEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O4/c1-20-9(19)6-5(14)7(8(15)18)17(16-6)2-3-21-4-10(11,12)13/h2-4,14H2,1H3,(H2,15,18).
What are the key properties of methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate?
methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate has a molecular weight of 310.23 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 58935537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).