2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H12F3N3O3 — CID 114218930

IUPAC2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(C(=O)NC(C)(C(=O)O)C(F)(F)F)nn1C
InChIInChI=1S/C10H12F3N3O3/c1-5-4-6(15-16(5)3)7(17)14-9(2,8(18)19)10(11,12)13/h4H,1-3H3,(H,14,17)(H,18,19)
InChIKeySRBXWWRTLZHBSZ-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.86
Rot. Bonds3

About 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 114218930) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID114218930
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1cc(C(=O)NC(C)(C(=O)O)C(F)(F)F)nn1C
InChIInChI=1S/C10H12F3N3O3/c1-5-4-6(15-16(5)3)7(17)14-9(2,8(18)19)10(11,12)13/h4H,1-3H3,(H,14,17)(H,18,19)
InChIKeySRBXWWRTLZHBSZ-UHFFFAOYSA-N
XLogP0.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 114218930) is 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1cc(C(=O)NC(C)(C(=O)O)C(F)(F)F)nn1C.
What is the InChIKey of 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SRBXWWRTLZHBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-5-4-6(15-16(5)3)7(17)14-9(2,8(18)19)10(11,12)13/h4H,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 114218930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).