diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate

C22H29N3O4 — CID 135065265

IUPACdiethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(NC2CCCCC2)c1C(=O)OCC
InChIInChI=1S/C22H29N3O4/c1-4-28-21(26)18-19(22(27)29-5-2)24-25(17-13-11-15(3)12-14-17)20(18)23-16-9-7-6-8-10-16/h11-14,16,23H,4-10H2,1-3H3
InChIKeyCVLXFVANNHVPMM-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.28
Rot. Bonds7

About diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate

diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate (PubChem CID 135065265) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate
PubChem CID135065265
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namediethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(NC2CCCCC2)c1C(=O)OCC
InChIInChI=1S/C22H29N3O4/c1-4-28-21(26)18-19(22(27)29-5-2)24-25(17-13-11-15(3)12-14-17)20(18)23-16-9-7-6-8-10-16/h11-14,16,23H,4-10H2,1-3H3
InChIKeyCVLXFVANNHVPMM-UHFFFAOYSA-N
XLogP4.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
The IUPAC name of diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate (CID 135065265) is diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
The canonical SMILES for diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(NC2CCCCC2)c1C(=O)OCC.
What is the InChIKey of diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
The InChIKey is CVLXFVANNHVPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-28-21(26)18-19(22(27)29-5-2)24-25(17-13-11-15(3)12-14-17)20(18)23-16-9-7-6-8-10-16/h11-14,16,23H,4-10H2,1-3H3.
What are the key properties of diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 135065265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).