1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

C21H19F3N2O7 — CID 175270415

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C12H9F3N2O3.C9H10O4/c1-19-11(18)8-6-16-17(7-8)9-2-4-10(5-3-9)20-12(13,14)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-7H,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyWQEZLJAFRWYPOG-UHFFFAOYSA-N
MW468.38 g/mol
LogP3.61
Rot. Bonds5

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 175270415) has the molecular formula C21H19F3N2O7 and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID175270415
Molecular FormulaC21H19F3N2O7
Molecular Weight468.38 g/mol
Exact Mass468.11
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C12H9F3N2O3.C9H10O4/c1-19-11(18)8-6-16-17(7-8)9-2-4-10(5-3-9)20-12(13,14)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-7H,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyWQEZLJAFRWYPOG-UHFFFAOYSA-N
XLogP3.61
TPSA127.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 175270415) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is CC1(C(=O)O)C=CC=C(C(=O)O)C1.COC(=O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is WQEZLJAFRWYPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3.C9H10O4/c1-19-11(18)8-6-16-17(7-8)9-2-4-10(5-3-9)20-12(13,14)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-7H,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 468.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 175270415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).