ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate

C22H22ClN3O4 — CID 70856237

IUPACethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-4-29-21(27)17-12-16(10-11-19(17)23)18-13-24-26(3)20(18)25-22(28)30-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyXHJQOHLJCFBJAA-CQSZACIVSA-N
MW427.89 g/mol
LogP5.23
Rot. Bonds6

About ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate

ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate (PubChem CID 70856237) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
PubChem CID70856237
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Nameethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-4-29-21(27)17-12-16(10-11-19(17)23)18-13-24-26(3)20(18)25-22(28)30-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyXHJQOHLJCFBJAA-CQSZACIVSA-N
XLogP5.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
CID 71462863
(2-methyl-4-phenyl-2H-pyrazol-3-yl)-carbamic acid 1-(2-chloro-phenyl)-ethyl ester
CID 70819486
1-(2-chlorophenyl)ethyl N-[4-(4-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
CID 71461124
{4-[1-Methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-phenyl}-acetic acid
CID 71453961
[(1S)-1-(2-chlorophenyl)ethyl] N-[4-(2-fluorophenyl)-1-methylpyrazol-5-yl]carbamate
CID 71461125
1-[4-[4-[5-[1-(2-Chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70818886
2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid
CID 70818949
2-[4-[4-[5-[1-(2-Chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]-2,2-difluoroacetic acid
CID 70819342
2-[4-[4-[5-[1-(2-Chloro-4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]cyclohexyl]acetic acid
CID 70819429
1-[4-[4-[5-[[(1R)-1-(2-chloro-4-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856569
1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266010
methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]-2,5-difluorophenyl]phenyl]cyclopropane-1-carboxylate
CID 71266077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate (CID 70856237) is ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate is CCOC(=O)c1cc(-c2cnn(C)c2NC(=O)O[C@H](C)c2ccccc2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate?
The InChIKey is XHJQOHLJCFBJAA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-4-29-21(27)17-12-16(10-11-19(17)23)18-13-24-26(3)20(18)25-22(28)30-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,25,28)/t14-/m1/s1.
What are the key properties of ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate?
ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate has a molecular weight of 427.89 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate is sourced from PubChem (CID 70856237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).