methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

C12H16F3N3O2 — CID 165475378

IUPACmethyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(F)(F)F)c(N)c1C1CCCC1
InChIInChI=1S/C12H16F3N3O2/c1-20-11(19)9-8(7-4-2-3-5-7)10(16)18(17-9)6-12(13,14)15/h7H,2-6,16H2,1H3
InChIKeyKOQPPJQDNOPKQT-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.47
Rot. Bonds3

About methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (PubChem CID 165475378) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
PubChem CID165475378
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(F)(F)F)c(N)c1C1CCCC1
InChIInChI=1S/C12H16F3N3O2/c1-20-11(19)9-8(7-4-2-3-5-7)10(16)18(17-9)6-12(13,14)15/h7H,2-6,16H2,1H3
InChIKeyKOQPPJQDNOPKQT-UHFFFAOYSA-N
XLogP2.47
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (CID 165475378) is methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CC(F)(F)F)c(N)c1C1CCCC1.
What is the InChIKey of methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The InChIKey is KOQPPJQDNOPKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-20-11(19)9-8(7-4-2-3-5-7)10(16)18(17-9)6-12(13,14)15/h7H,2-6,16H2,1H3.
What are the key properties of methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-cyclopentyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 165475378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).