2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H13F3N4O3 — CID 79801031

IUPAC2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1cc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O3/c1-3-17-5-6(4-14-17)15-8(20)16-9(2,7(18)19)10(11,12)13/h4-5H,3H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyPFXUPANENHZYKG-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.43
Rot. Bonds4

About 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801031) has the molecular formula C10H13F3N4O3 and a molecular weight of 294.23 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801031
Molecular FormulaC10H13F3N4O3
Molecular Weight294.23 g/mol
Exact Mass294.09
IUPAC Name2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCn1cc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N4O3/c1-3-17-5-6(4-14-17)15-8(20)16-9(2,7(18)19)10(11,12)13/h4-5H,3H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyPFXUPANENHZYKG-UHFFFAOYSA-N
XLogP1.43
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801031) is 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCn1cc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PFXUPANENHZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3/c1-3-17-5-6(4-14-17)15-8(20)16-9(2,7(18)19)10(11,12)13/h4-5H,3H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 294.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).