dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate

C19H24N2O4 — CID 135063841

IUPACdimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CCC(C)C)c(-c2cccc(C)c2)c1C(=O)OC
InChIInChI=1S/C19H24N2O4/c1-12(2)9-10-21-17(14-8-6-7-13(3)11-14)15(18(22)24-4)16(20-21)19(23)25-5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyPTNUVFFYDVXDBM-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.48
Rot. Bonds6

About dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate

dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate (PubChem CID 135063841) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate
PubChem CID135063841
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namedimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1nn(CCC(C)C)c(-c2cccc(C)c2)c1C(=O)OC
InChIInChI=1S/C19H24N2O4/c1-12(2)9-10-21-17(14-8-6-7-13(3)11-14)15(18(22)24-4)16(20-21)19(23)25-5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyPTNUVFFYDVXDBM-UHFFFAOYSA-N
XLogP3.48
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate (CID 135063841) is dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate is COC(=O)c1nn(CCC(C)C)c(-c2cccc(C)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate?
The InChIKey is PTNUVFFYDVXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12(2)9-10-21-17(14-8-6-7-13(3)11-14)15(18(22)24-4)16(20-21)19(23)25-5/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate?
dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-methylbutyl)-5-(3-methylphenyl)pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 135063841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).