ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate

C22H24N4O4 — CID 16749453

IUPACethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H24N4O4/c1-3-30-21(28)18-13-23-26(14-19(27)16-9-5-4-6-10-16)20(18)25-22(29)24-17-11-7-8-15(2)12-17/h4-13,19,27H,3,14H2,1-2H3,(H2,24,25,29)
InChIKeyUMFFFRFRRSMWEO-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.75
Rot. Bonds7

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

ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate (PubChem CID 16749453) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate
PubChem CID16749453
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C22H24N4O4/c1-3-30-21(28)18-13-23-26(14-19(27)16-9-5-4-6-10-16)20(18)25-22(29)24-17-11-7-8-15(2)12-17/h4-13,19,27H,3,14H2,1-2H3,(H2,24,25,29)
InChIKeyUMFFFRFRRSMWEO-UHFFFAOYSA-N
XLogP3.75
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.75
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-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate (CID 16749453) is ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)Nc1cccc(C)c1.
What is the InChIKey of ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate?
The InChIKey is UMFFFRFRRSMWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-3-30-21(28)18-13-23-26(14-19(27)16-9-5-4-6-10-16)20(18)25-22(29)24-17-11-7-8-15(2)12-17/h4-13,19,27H,3,14H2,1-2H3,(H2,24,25,29).
What are the key properties of ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate?
ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.75, 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-[(3-methylphenyl)carbamoylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 16749453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).