1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

C13H10ClF3N4O4 — CID 57474416

IUPAC1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESO=C(Cn1nc(OCC(F)(F)F)cc1C(=O)O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H10ClF3N4O4/c14-7-1-2-9(18-4-7)19-10(22)5-21-8(12(23)24)3-11(20-21)25-6-13(15,16)17/h1-4H,5-6H2,(H,23,24)(H,18,19,22)
InChIKeyRPOPMMCAUGYZEZ-UHFFFAOYSA-N
MW378.69 g/mol
LogP2.21
Rot. Bonds6

About 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (PubChem CID 57474416) has the molecular formula C13H10ClF3N4O4 and a molecular weight of 378.69 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
PubChem CID57474416
Molecular FormulaC13H10ClF3N4O4
Molecular Weight378.69 g/mol
Exact Mass378.03
IUPAC Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESO=C(Cn1nc(OCC(F)(F)F)cc1C(=O)O)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H10ClF3N4O4/c14-7-1-2-9(18-4-7)19-10(22)5-21-8(12(23)24)3-11(20-21)25-6-13(15,16)17/h1-4H,5-6H2,(H,23,24)(H,18,19,22)
InChIKeyRPOPMMCAUGYZEZ-UHFFFAOYSA-N
XLogP2.21
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (CID 57474416) is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is O=C(Cn1nc(OCC(F)(F)F)cc1C(=O)O)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The InChIKey is RPOPMMCAUGYZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O4/c14-7-1-2-9(18-4-7)19-10(22)5-21-8(12(23)24)3-11(20-21)25-6-13(15,16)17/h1-4H,5-6H2,(H,23,24)(H,18,19,22).
What are the key properties of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid has a molecular weight of 378.69 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is sourced from PubChem (CID 57474416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).