ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate

C21H22N4O4 — CID 16747858

IUPACethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H22N4O4/c1-2-29-20(27)17-13-22-25(14-18(26)15-9-5-3-6-10-15)19(17)24-21(28)23-16-11-7-4-8-12-16/h3-13,18,26H,2,14H2,1H3,(H2,23,24,28)
InChIKeyNISMPXFTUPEROR-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.44
Rot. Bonds7

About ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate

ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 16747858) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID16747858
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H22N4O4/c1-2-29-20(27)17-13-22-25(14-18(26)15-9-5-3-6-10-15)19(17)24-21(28)23-16-11-7-4-8-12-16/h3-13,18,26H,2,14H2,1H3,(H2,23,24,28)
InChIKeyNISMPXFTUPEROR-UHFFFAOYSA-N
XLogP3.44
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-(2-hydroxy-2-phenylethyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
CID 25211028
Ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211029
Ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25211116
Ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypentyl)pyrazole-4-carboxylate
CID 25211121
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25211122
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211212
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25211213
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211214
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 25211215
Ethyl 1-(2-hydroxypropyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
CID 44574563
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxybutyl)pyrazole-4-carboxylate
CID 25190987
Ethyl 5-[(4-benzylpiperazine-1-carbonyl)amino]-1-(2-hydroxypropyl)pyrazole-4-carboxylate
CID 44574417

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate (CID 16747858) is ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1ccccc1.
What is the InChIKey of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is NISMPXFTUPEROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-2-29-20(27)17-13-22-25(14-18(26)15-9-5-3-6-10-15)19(17)24-21(28)23-16-11-7-4-8-12-16/h3-13,18,26H,2,14H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 16747858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).