ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate

C21H30N4O3 — CID 139889820

IUPACethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1OCC1CNCCN1C
InChIInChI=1S/C21H30N4O3/c1-5-27-21(26)19-13-23-25(17-8-6-16(7-9-17)15(2)3)20(19)28-14-18-12-22-10-11-24(18)4/h6-9,13,15,18,22H,5,10-12,14H2,1-4H3
InChIKeyUXTYXSAIZHYSDM-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.45
Rot. Bonds7

About ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate

ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate (PubChem CID 139889820) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
PubChem CID139889820
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nameethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1OCC1CNCCN1C
InChIInChI=1S/C21H30N4O3/c1-5-27-21(26)19-13-23-25(17-8-6-16(7-9-17)15(2)3)20(19)28-14-18-12-22-10-11-24(18)4/h6-9,13,15,18,22H,5,10-12,14H2,1-4H3
InChIKeyUXTYXSAIZHYSDM-UHFFFAOYSA-N
XLogP2.45
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate (CID 139889820) is ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1OCC1CNCCN1C.
What is the InChIKey of ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
The InChIKey is UXTYXSAIZHYSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-27-21(26)19-13-23-25(17-8-6-16(7-9-17)15(2)3)20(19)28-14-18-12-22-10-11-24(18)4/h6-9,13,15,18,22H,5,10-12,14H2,1-4H3.
What are the key properties of ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate?
ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 139889820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).