methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

C15H19F3N6O4 — CID 167917945

IUPACmethyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1c(-c2cn(C3CCCNC3)nn2)cnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N6O2.C2HF3O2/c1-18-12(13(20)21-2)10(7-15-18)11-8-19(17-16-11)9-4-3-5-14-6-9;3-2(4,5)1(6)7/h7-9,14H,3-6H2,1-2H3;(H,6,7)
InChIKeyQGEGZAUGJUGUAB-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.02
Rot. Bonds3

About methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid

methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167917945) has the molecular formula C15H19F3N6O4 and a molecular weight of 404.35 g/mol. Its IUPAC name is methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167917945
Molecular FormulaC15H19F3N6O4
Molecular Weight404.35 g/mol
Exact Mass404.14
IUPAC Namemethyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1c(-c2cn(C3CCCNC3)nn2)cnn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N6O2.C2HF3O2/c1-18-12(13(20)21-2)10(7-15-18)11-8-19(17-16-11)9-4-3-5-14-6-9;3-2(4,5)1(6)7/h7-9,14H,3-6H2,1-2H3;(H,6,7)
InChIKeyQGEGZAUGJUGUAB-UHFFFAOYSA-N
XLogP1.02
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 167917945) is methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1c(-c2cn(C3CCCNC3)nn2)cnn1C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QGEGZAUGJUGUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2.C2HF3O2/c1-18-12(13(20)21-2)10(7-15-18)11-8-19(17-16-11)9-4-3-5-14-6-9;3-2(4,5)1(6)7/h7-9,14H,3-6H2,1-2H3;(H,6,7).
What are the key properties of methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid?
methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 404.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167917945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).