ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate

C30H36N4O3 — CID 46109412

IUPACethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)CC4CCCC4)CC3)cc2)n(-c2ccccc2C)n1
InChIInChI=1S/C30H36N4O3/c1-3-37-30(36)26-21-28(34(31-26)27-11-7-4-8-22(27)2)24-12-14-25(15-13-24)32-16-18-33(19-17-32)29(35)20-23-9-5-6-10-23/h4,7-8,11-15,21,23H,3,5-6,9-10,16-20H2,1-2H3
InChIKeyMALNFIITLDUGSN-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.25
Rot. Bonds7

About ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate

ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate (PubChem CID 46109412) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
PubChem CID46109412
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC Nameethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)CC4CCCC4)CC3)cc2)n(-c2ccccc2C)n1
InChIInChI=1S/C30H36N4O3/c1-3-37-30(36)26-21-28(34(31-26)27-11-7-4-8-22(27)2)24-12-14-25(15-13-24)32-16-18-33(19-17-32)29(35)20-23-9-5-6-10-23/h4,7-8,11-15,21,23H,3,5-6,9-10,16-20H2,1-2H3
InChIKeyMALNFIITLDUGSN-UHFFFAOYSA-N
XLogP5.25
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate (CID 46109412) is ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)CC4CCCC4)CC3)cc2)n(-c2ccccc2C)n1.
What is the InChIKey of ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is MALNFIITLDUGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-3-37-30(36)26-21-28(34(31-26)27-11-7-4-8-22(27)2)24-12-14-25(15-13-24)32-16-18-33(19-17-32)29(35)20-23-9-5-6-10-23/h4,7-8,11-15,21,23H,3,5-6,9-10,16-20H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate?
ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 500.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(2-cyclopentylacetyl)piperazin-1-yl]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46109412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).