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

C23H21F3N2O7 — CID 174615181

IUPAC5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCC1(C(=O)O)C=C(C2CC2)C=C(C(=O)O)C1.O=C(O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C12H14O4.C11H7F3N2O3/c1-12(11(15)16)5-8(7-2-3-7)4-9(6-12)10(13)14;12-11(13,14)19-9-3-1-8(2-4-9)16-6-7(5-15-16)10(17)18/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16);1-6H,(H,17,18)
InChIKeyNKQJNBJLVCZUKP-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.30
Rot. Bonds6

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

5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 174615181) has the molecular formula C23H21F3N2O7 and a molecular weight of 494.42 g/mol. Its IUPAC name is 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID174615181
Molecular FormulaC23H21F3N2O7
Molecular Weight494.42 g/mol
Exact Mass494.13
IUPAC Name5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCC1(C(=O)O)C=C(C2CC2)C=C(C(=O)O)C1.O=C(O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C12H14O4.C11H7F3N2O3/c1-12(11(15)16)5-8(7-2-3-7)4-9(6-12)10(13)14;12-11(13,14)19-9-3-1-8(2-4-9)16-6-7(5-15-16)10(17)18/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16);1-6H,(H,17,18)
InChIKeyNKQJNBJLVCZUKP-UHFFFAOYSA-N
XLogP4.30
TPSA138.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 175270415
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 174688431
5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 152620296
(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine
CID 159535401
4-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 3676782
ethyl 1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate;[4-(trifluoromethoxy)phenyl]hydrazine;hydrochloride
CID 162044011
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
1-(4-bromophenyl)pyrazole-4-carboxylic acid
CID 11601417
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
1-(4-butylphenyl)pyrazole-4-carboxylic acid
CID 82365506
cyclohexyl 1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 135064706
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 174615181) is 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is CC1(C(=O)O)C=C(C2CC2)C=C(C(=O)O)C1.O=C(O)c1cnn(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is NKQJNBJLVCZUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C11H7F3N2O3/c1-12(11(15)16)5-8(7-2-3-7)4-9(6-12)10(13)14;12-11(13,14)19-9-3-1-8(2-4-9)16-6-7(5-15-16)10(17)18/h4-5,7H,2-3,6H2,1H3,(H,13,14)(H,15,16);1-6H,(H,17,18).
What are the key properties of 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 494.42 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 174615181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).