5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine

C14H14F3N3O4 — CID 174899947

IUPAC5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H8O4.C5H6F3N3/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;6-5(7,8)3-11-2-1-4(9)10-11/h2-4H,1H3,(H,10,11)(H,12,13);1-2H,3H2,(H2,9,10)
InChIKeyWBPSHVYEVMQEBK-UHFFFAOYSA-N
MW345.28 g/mol
LogP2.42
Rot. Bonds3

About 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine

5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine (PubChem CID 174899947) has the molecular formula C14H14F3N3O4 and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound Name5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine
PubChem CID174899947
Molecular FormulaC14H14F3N3O4
Molecular Weight345.28 g/mol
Exact Mass345.09
IUPAC Name5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C9H8O4.C5H6F3N3/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;6-5(7,8)3-11-2-1-4(9)10-11/h2-4H,1H3,(H,10,11)(H,12,13);1-2H,3H2,(H2,9,10)
InChIKeyWBPSHVYEVMQEBK-UHFFFAOYSA-N
XLogP2.42
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The IUPAC name of 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine (CID 174899947) is 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine.
What is the SMILES notation for 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The canonical SMILES for 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine is Cc1cc(C(=O)O)cc(C(=O)O)c1.Nc1ccn(CC(F)(F)F)n1.
What is the InChIKey of 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The InChIKey is WBPSHVYEVMQEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C5H6F3N3/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;6-5(7,8)3-11-2-1-4(9)10-11/h2-4H,1H3,(H,10,11)(H,12,13);1-2H,3H2,(H2,9,10).
What are the key properties of 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine has a molecular weight of 345.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzene-1,3-dicarboxylic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 174899947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).