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

C20H27N5O4 — CID 16747857

IUPACethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H27N5O4/c1-3-29-19(27)16-13-21-25(14-17(26)15-7-5-4-6-8-15)18(16)22-20(28)24-11-9-23(2)10-12-24/h4-8,13,17,26H,3,9-12,14H2,1-2H3,(H,22,28)
InChIKeyZXQVJXNMNGUANP-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.57
Rot. Bonds6

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

ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate (PubChem CID 16747857) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate
PubChem CID16747857
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H27N5O4/c1-3-29-19(27)16-13-21-25(14-17(26)15-7-5-4-6-8-15)18(16)22-20(28)24-11-9-23(2)10-12-24/h4-8,13,17,26H,3,9-12,14H2,1-2H3,(H,22,28)
InChIKeyZXQVJXNMNGUANP-UHFFFAOYSA-N
XLogP1.57
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate (CID 16747857) is ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)N1CCN(C)CC1.
What is the InChIKey of ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate?
The InChIKey is ZXQVJXNMNGUANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-3-29-19(27)16-13-21-25(14-17(26)15-7-5-4-6-8-15)18(16)22-20(28)24-11-9-23(2)10-12-24/h4-8,13,17,26H,3,9-12,14H2,1-2H3,(H,22,28).
What are the key properties of ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate?
ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylpiperazine-1-carbonyl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 16747857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).