ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

C21H21FN4O4 — CID 16749450

IUPACethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H21FN4O4/c1-2-30-20(28)17-12-23-26(13-18(27)14-6-4-3-5-7-14)19(17)25-21(29)24-16-10-8-15(22)9-11-16/h3-12,18,27H,2,13H2,1H3,(H2,24,25,29)
InChIKeyFKIGGPSDLUPIQN-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.58
Rot. Bonds7

About ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (PubChem CID 16749450) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
PubChem CID16749450
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Nameethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H21FN4O4/c1-2-30-20(28)17-12-23-26(13-18(27)14-6-4-3-5-7-14)19(17)25-21(29)24-16-10-8-15(22)9-11-16/h3-12,18,27H,2,13H2,1H3,(H2,24,25,29)
InChIKeyFKIGGPSDLUPIQN-UHFFFAOYSA-N
XLogP3.58
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (CID 16749450) is ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The InChIKey is FKIGGPSDLUPIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-2-30-20(28)17-12-23-26(13-18(27)14-6-4-3-5-7-14)19(17)25-21(29)24-16-10-8-15(22)9-11-16/h3-12,18,27H,2,13H2,1H3,(H2,24,25,29).
What are the key properties of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 16749450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).