ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

C26H31N5O4 — CID 16749341

IUPACethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N5O4/c1-2-35-25(33)22-17-27-31(19-23(32)21-11-7-4-8-12-21)24(22)28-26(34)30-15-13-29(14-16-30)18-20-9-5-3-6-10-20/h3-12,17,23,32H,2,13-16,18-19H2,1H3,(H,28,34)
InChIKeyZAZNACPXQYDTGI-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.14
Rot. Bonds8

About ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (PubChem CID 16749341) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
PubChem CID16749341
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H31N5O4/c1-2-35-25(33)22-17-27-31(19-23(32)21-11-7-4-8-12-21)24(22)28-26(34)30-15-13-29(14-16-30)18-20-9-5-3-6-10-20/h3-12,17,23,32H,2,13-16,18-19H2,1H3,(H,28,34)
InChIKeyZAZNACPXQYDTGI-UHFFFAOYSA-N
XLogP3.14
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (CID 16749341) is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The InChIKey is ZAZNACPXQYDTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-2-35-25(33)22-17-27-31(19-23(32)21-11-7-4-8-12-21)24(22)28-26(34)30-15-13-29(14-16-30)18-20-9-5-3-6-10-20/h3-12,17,23,32H,2,13-16,18-19H2,1H3,(H,28,34).
What are the key properties of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 16749341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).