1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid

C13H18F3N3O2 — CID 79573424

IUPAC1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-17-12(11(20)21)6-2-3-9(12)4-7-19-8-5-10(18-19)13(14,15)16/h5,8-9,17H,2-4,6-7H2,1H3,(H,20,21)
InChIKeyKXUHFQUBBOBBGO-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.13
Rot. Bonds5

About 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid

1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid (PubChem CID 79573424) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid
PubChem CID79573424
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O2/c1-17-12(11(20)21)6-2-3-9(12)4-7-19-8-5-10(18-19)13(14,15)16/h5,8-9,17H,2-4,6-7H2,1H3,(H,20,21)
InChIKeyKXUHFQUBBOBBGO-UHFFFAOYSA-N
XLogP2.13
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid (CID 79573424) is 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCCC1CCn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid?
The InChIKey is KXUHFQUBBOBBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-17-12(11(20)21)6-2-3-9(12)4-7-19-8-5-10(18-19)13(14,15)16/h5,8-9,17H,2-4,6-7H2,1H3,(H,20,21).
What are the key properties of 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid?
1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-2-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79573424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).