4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid

C11H16F3N5O2 — CID 89456614

IUPAC4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2c(N)cnn2CC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C11H16F3N5O2/c1-7-5-17(2-3-18(7)10(20)21)9-8(15)4-16-19(9)6-11(12,13)14/h4,7H,2-3,5-6,15H2,1H3,(H,20,21)
InChIKeyIDQCNOOMKCSXAD-UHFFFAOYSA-N
MW307.28 g/mol
LogP1.22
Rot. Bonds2

About 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid

4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 89456614) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid
PubChem CID89456614
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2c(N)cnn2CC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C11H16F3N5O2/c1-7-5-17(2-3-18(7)10(20)21)9-8(15)4-16-19(9)6-11(12,13)14/h4,7H,2-3,5-6,15H2,1H3,(H,20,21)
InChIKeyIDQCNOOMKCSXAD-UHFFFAOYSA-N
XLogP1.22
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid (CID 89456614) is 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid is CC1CN(c2c(N)cnn2CC(F)(F)F)CCN1C(=O)O.
What is the InChIKey of 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is IDQCNOOMKCSXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-7-5-17(2-3-18(7)10(20)21)9-8(15)4-16-19(9)6-11(12,13)14/h4,7H,2-3,5-6,15H2,1H3,(H,20,21).
What are the key properties of 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid?
4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 307.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 89456614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).