ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate

C22H23FN4O4 — CID 155815811

IUPACethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(O)c2ccccc2)c(NC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C22H23FN4O4/c1-3-31-21(29)19-14(2)20(25-22(30)24-17-11-9-16(23)10-12-17)27(26-19)13-18(28)15-7-5-4-6-8-15/h4-12,18,28H,3,13H2,1-2H3,(H2,24,25,30)
InChIKeyFNWCMNWDMHOYTP-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.88
Rot. Bonds7

About ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate

ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate (PubChem CID 155815811) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
PubChem CID155815811
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Nameethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(O)c2ccccc2)c(NC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C22H23FN4O4/c1-3-31-21(29)19-14(2)20(25-22(30)24-17-11-9-16(23)10-12-17)27(26-19)13-18(28)15-7-5-4-6-8-15/h4-12,18,28H,3,13H2,1-2H3,(H2,24,25,30)
InChIKeyFNWCMNWDMHOYTP-UHFFFAOYSA-N
XLogP3.88
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-(2-hydroxy-2-phenylethyl)-5-(phenylcarbamoylamino)pyrazole-4-carboxylate
CID 16747858
1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
Ethyl 5-[(3-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16747981
Ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(4-methylphenyl)carbamoylamino]pyrazole-4-carboxylate
CID 16747984
Ethyl 5-[(2-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749449
Ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749450
Ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate
CID 16749453
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
5-[(4-Acetylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168293389
1-[(3-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168293652
US10323022, Example 291
CID 71015460

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate (CID 155815811) is ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC(O)c2ccccc2)c(NC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is FNWCMNWDMHOYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-3-31-21(29)19-14(2)20(25-22(30)24-17-11-9-16(23)10-12-17)27(26-19)13-18(28)15-7-5-4-6-8-15/h4-12,18,28H,3,13H2,1-2H3,(H2,24,25,30).
What are the key properties of ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate?
ethyl 5-[(4-fluorophenyl)carbamoylamino]-1-(2-hydroxy-2-phenylethyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 3.88, 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)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 155815811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).