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

C23H33N5O4 — CID 44574652

IUPACethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate
SMILESCCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O4/c1-3-8-19(29)17-28-21(20(15-24-28)22(30)32-4-2)25-23(31)27-13-11-26(12-14-27)16-18-9-6-5-7-10-18/h5-7,9-10,15,19,29H,3-4,8,11-14,16-17H2,1-2H3,(H,25,31)
InChIKeySENYTGIDEPDYTK-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.57
Rot. Bonds9

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

ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate (PubChem CID 44574652) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate
PubChem CID44574652
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate
SMILESCCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O4/c1-3-8-19(29)17-28-21(20(15-24-28)22(30)32-4-2)25-23(31)27-13-11-26(12-14-27)16-18-9-6-5-7-10-18/h5-7,9-10,15,19,29H,3-4,8,11-14,16-17H2,1-2H3,(H,25,31)
InChIKeySENYTGIDEPDYTK-UHFFFAOYSA-N
XLogP2.57
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.57
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-hydroxypentyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate (CID 44574652) is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate is CCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate?
The InChIKey is SENYTGIDEPDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-3-8-19(29)17-28-21(20(15-24-28)22(30)32-4-2)25-23(31)27-13-11-26(12-14-27)16-18-9-6-5-7-10-18/h5-7,9-10,15,19,29H,3-4,8,11-14,16-17H2,1-2H3,(H,25,31).
What are the key properties of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate?
ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypentyl)pyrazole-4-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 2.57, 9 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-hydroxypentyl)pyrazole-4-carboxylate is sourced from PubChem (CID 44574652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).