1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid

C19H18N2O6 — CID 174883395

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C(O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C10H8N2O2.C9H10O4/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-6H,(H,11,12)(H,13,14);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyWFYFDUZPPRRTLF-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.82
Rot. Bonds4

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid (PubChem CID 174883395) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid
PubChem CID174883395
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C(O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C10H8N2O2.C9H10O4/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-6H,(H,11,12)(H,13,14);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyWFYFDUZPPRRTLF-UHFFFAOYSA-N
XLogP2.82
TPSA140.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
CID 174555877
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 174523583
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
CID 174688431
tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174380776

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid (CID 174883395) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.O=C(O)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid?
The InChIKey is WFYFDUZPPRRTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C9H10O4/c13-10(14)8-3-1-7(2-4-8)9-5-6-11-12-9;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-6H,(H,11,12)(H,13,14);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;4-(1H-pyrazol-5-yl)benzoic acid?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid has a molecular weight of 370.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(1H-pyrazol-5-yl)benzoic acid is sourced from PubChem (CID 174883395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).