3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

C16H18F3N7O4 — CID 171556881

IUPAC3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESN#Cc1cc(C(=O)NCC2OCCC(O)C2O)[nH]n1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C11H14N4O4.C5H4F3N3/c12-4-6-3-7(15-14-6)11(18)13-5-9-10(17)8(16)1-2-19-9;6-5(7,8)3-1-10-2-4(9)11-3/h3,8-10,16-17H,1-2,5H2,(H,13,18)(H,14,15);1-2H,(H2,9,11)
InChIKeyFXETWHJQNCXABT-UHFFFAOYSA-N
MW429.36 g/mol
LogP-0.40
Rot. Bonds3

About 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine

3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556881) has the molecular formula C16H18F3N7O4 and a molecular weight of 429.36 g/mol. Its IUPAC name is 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171556881
Molecular FormulaC16H18F3N7O4
Molecular Weight429.36 g/mol
Exact Mass429.14
IUPAC Name3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESN#Cc1cc(C(=O)NCC2OCCC(O)C2O)[nH]n1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C11H14N4O4.C5H4F3N3/c12-4-6-3-7(15-14-6)11(18)13-5-9-10(17)8(16)1-2-19-9;6-5(7,8)3-1-10-2-4(9)11-3/h3,8-10,16-17H,1-2,5H2,(H,13,18)(H,14,15);1-2H,(H2,9,11)
InChIKeyFXETWHJQNCXABT-UHFFFAOYSA-N
XLogP-0.40
TPSA183.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171556862
4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171557366
2-(phenoxymethyl)oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557854
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 176953241
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]quinazoline-6-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171558033
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyridine-3-carboxamide
CID 171557176
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-2-carboxamide
CID 171557478
2-[(2-methylidenepyrrolidin-1-yl)methyl]oxan-3-ol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015828
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-phenylpyridine-3-carboxamide
CID 171556730
2-(hydroxymethyl)oxane-3,4-diol;6-methylpyrazin-2-amine
CID 171558060
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxamide
CID 167221957

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine (CID 171556881) is 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is N#Cc1cc(C(=O)NCC2OCCC(O)C2O)[nH]n1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is FXETWHJQNCXABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4.C5H4F3N3/c12-4-6-3-7(15-14-6)11(18)13-5-9-10(17)8(16)1-2-19-9;6-5(7,8)3-1-10-2-4(9)11-3/h3,8-10,16-17H,1-2,5H2,(H,13,18)(H,14,15);1-2H,(H2,9,11).
What are the key properties of 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine?
3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 429.36 g/mol, XLogP of -0.40, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3,4-dihydroxyoxan-2-yl)methyl]-1H-pyrazole-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).