5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate

C19H18ClN3O6 — CID 175250681

IUPAC5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate
SMILESCC1(C(=O)O)C=C(Cl)C=C(C(=O)O)C1.COC(=O)c1cn[nH]c1-c1ccccn1
InChIInChI=1S/C10H9N3O2.C9H9ClO4/c1-15-10(14)7-6-12-13-9(7)8-4-2-3-5-11-8;1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h2-6H,1H3,(H,12,13);2,4H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyOBSVFIFJADIJJZ-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.87
Rot. Bonds4

About 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate

5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 175250681) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate
PubChem CID175250681
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Name5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate
SMILESCC1(C(=O)O)C=C(Cl)C=C(C(=O)O)C1.COC(=O)c1cn[nH]c1-c1ccccn1
InChIInChI=1S/C10H9N3O2.C9H9ClO4/c1-15-10(14)7-6-12-13-9(7)8-4-2-3-5-11-8;1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h2-6H,1H3,(H,12,13);2,4H,3H2,1H3,(H,11,12)(H,13,14)
InChIKeyOBSVFIFJADIJJZ-UHFFFAOYSA-N
XLogP2.87
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate (CID 175250681) is 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate is CC1(C(=O)O)C=C(Cl)C=C(C(=O)O)C1.COC(=O)c1cn[nH]c1-c1ccccn1.
What is the InChIKey of 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is OBSVFIFJADIJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2.C9H9ClO4/c1-15-10(14)7-6-12-13-9(7)8-4-2-3-5-11-8;1-9(8(13)14)3-5(7(11)12)2-6(10)4-9/h2-6H,1H3,(H,12,13);2,4H,3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate?
5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 419.82 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl 5-pyridin-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 175250681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).