1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

C19H15F3N8O4 — CID 117076788

IUPAC1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3nccc(-n4ccc(C(=O)O)n4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N8O2.C2HF3O2/c1-11-19-10-25(22-11)13-4-2-12(3-5-13)20-17-18-8-6-15(21-17)24-9-7-14(23-24)16(26)27;3-2(4,5)1(6)7/h2-10H,1H3,(H,26,27)(H,18,20,21);(H,6,7)
InChIKeyIETFZCXXIGSNTE-UHFFFAOYSA-N
MW476.38 g/mol
LogP2.63
Rot. Bonds5

About 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 117076788) has the molecular formula C19H15F3N8O4 and a molecular weight of 476.38 g/mol. Its IUPAC name is 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID117076788
Molecular FormulaC19H15F3N8O4
Molecular Weight476.38 g/mol
Exact Mass476.12
IUPAC Name1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(Nc3nccc(-n4ccc(C(=O)O)n4)n3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N8O2.C2HF3O2/c1-11-19-10-25(22-11)13-4-2-12(3-5-13)20-17-18-8-6-15(21-17)24-9-7-14(23-24)16(26)27;3-2(4,5)1(6)7/h2-10H,1H3,(H,26,27)(H,18,20,21);(H,6,7)
InChIKeyIETFZCXXIGSNTE-UHFFFAOYSA-N
XLogP2.63
TPSA160.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 117076788) is 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(Nc3nccc(-n4ccc(C(=O)O)n4)n3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IETFZCXXIGSNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O2.C2HF3O2/c1-11-19-10-25(22-11)13-4-2-12(3-5-13)20-17-18-8-6-15(21-17)24-9-7-14(23-24)16(26)27;3-2(4,5)1(6)7/h2-10H,1H3,(H,26,27)(H,18,20,21);(H,6,7).
What are the key properties of 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 476.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).