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

C22H31N5O4 — CID 25190987

IUPACethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)CC)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5O4/c1-3-18(28)16-27-20(19(14-23-27)21(29)31-4-2)24-22(30)26-12-10-25(11-13-26)15-17-8-6-5-7-9-17/h5-9,14,18,28H,3-4,10-13,15-16H2,1-2H3,(H,24,30)
InChIKeyLWFRWCHJRJAEAU-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.18
Rot. Bonds8

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

ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate (PubChem CID 25190987) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
PubChem CID25190987
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nameethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)CC)c1NC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5O4/c1-3-18(28)16-27-20(19(14-23-27)21(29)31-4-2)24-22(30)26-12-10-25(11-13-26)15-17-8-6-5-7-9-17/h5-9,14,18,28H,3-4,10-13,15-16H2,1-2H3,(H,24,30)
InChIKeyLWFRWCHJRJAEAU-UHFFFAOYSA-N
XLogP2.18
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.18
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-hydroxybutyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate (CID 25190987) is ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)CC)c1NC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate?
The InChIKey is LWFRWCHJRJAEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-3-18(28)16-27-20(19(14-23-27)21(29)31-4-2)24-22(30)26-12-10-25(11-13-26)15-17-8-6-5-7-9-17/h5-9,14,18,28H,3-4,10-13,15-16H2,1-2H3,(H,24,30).
What are the key properties of ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate?
ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.18, 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-hydroxybutyl)pyrazole-4-carboxylate is sourced from PubChem (CID 25190987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).