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

C21H29N5O4 — CID 44574417

IUPACethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)O)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N5O4/c1-3-30-20(28)18-13-22-26(14-16(2)27)19(18)23-21(29)25-11-9-24(10-12-25)15-17-7-5-4-6-8-17/h4-8,13,16,27H,3,9-12,14-15H2,1-2H3,(H,23,29)
InChIKeyCGHQRCNGEMKHJC-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.79
Rot. Bonds7

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

ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate (PubChem CID 44574417) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
PubChem CID44574417
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)O)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29N5O4/c1-3-30-20(28)18-13-22-26(14-16(2)27)19(18)23-21(29)25-11-9-24(10-12-25)15-17-7-5-4-6-8-17/h4-8,13,16,27H,3,9-12,14-15H2,1-2H3,(H,23,29)
InChIKeyCGHQRCNGEMKHJC-UHFFFAOYSA-N
XLogP1.79
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.79
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-hydroxypropyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate (CID 44574417) is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(C)O)c1NC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The InChIKey is CGHQRCNGEMKHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-3-30-20(28)18-13-22-26(14-16(2)27)19(18)23-21(29)25-11-9-24(10-12-25)15-17-7-5-4-6-8-17/h4-8,13,16,27H,3,9-12,14-15H2,1-2H3,(H,23,29).
What are the key properties of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 1.79, 7 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-hydroxypropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 44574417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).