3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C12H10F5N5O4 — CID 167959163

IUPAC3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1nccnc1NCc1ccn(C(F)F)n1
InChIInChI=1S/C10H9F2N5O2.C2HF3O2/c11-10(12)17-4-1-6(16-17)5-15-8-7(9(18)19)13-2-3-14-8;3-2(4,5)1(6)7/h1-4,10H,5H2,(H,14,15)(H,18,19);(H,6,7)
InChIKeyUPOMRGPIWSHCFG-UHFFFAOYSA-N
MW383.23 g/mol
LogP2.01
Rot. Bonds5

About 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167959163) has the molecular formula C12H10F5N5O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167959163
Molecular FormulaC12H10F5N5O4
Molecular Weight383.23 g/mol
Exact Mass383.07
IUPAC Name3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1nccnc1NCc1ccn(C(F)F)n1
InChIInChI=1S/C10H9F2N5O2.C2HF3O2/c11-10(12)17-4-1-6(16-17)5-15-8-7(9(18)19)13-2-3-14-8;3-2(4,5)1(6)7/h1-4,10H,5H2,(H,14,15)(H,18,19);(H,6,7)
InChIKeyUPOMRGPIWSHCFG-UHFFFAOYSA-N
XLogP2.01
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167959163) is 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1nccnc1NCc1ccn(C(F)F)n1.
What is the InChIKey of 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UPOMRGPIWSHCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5O2.C2HF3O2/c11-10(12)17-4-1-6(16-17)5-15-8-7(9(18)19)13-2-3-14-8;3-2(4,5)1(6)7/h1-4,10H,5H2,(H,14,15)(H,18,19);(H,6,7).
What are the key properties of 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 383.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)pyrazol-3-yl]methylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167959163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).