ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate

C21H21ClN2O4 — CID 24767141

IUPACethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(O)COc1ccccc1
InChIInChI=1S/C21H21ClN2O4/c1-2-27-21(26)20-12-19(15-8-10-16(22)11-9-15)23-24(20)13-17(25)14-28-18-6-4-3-5-7-18/h3-12,17,25H,2,13-14H2,1H3
InChIKeyDCXHWSUJNSPTEF-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.82
Rot. Bonds8

About ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate (PubChem CID 24767141) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate
PubChem CID24767141
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nameethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(O)COc1ccccc1
InChIInChI=1S/C21H21ClN2O4/c1-2-27-21(26)20-12-19(15-8-10-16(22)11-9-15)23-24(20)13-17(25)14-28-18-6-4-3-5-7-18/h3-12,17,25H,2,13-14H2,1H3
InChIKeyDCXHWSUJNSPTEF-UHFFFAOYSA-N
XLogP3.82
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-Chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11418874
Sodium 1-({5-chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 23696344
1-[[5-Bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11178058
1-[[2-[(2,4-Dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257814
1-[[2-[(2,4-Dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281276
1-[(5-Chloro-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11383800
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
5-[2,4-Bis[(4-chlorophenyl)methoxy]phenyl]-2-butylpyrazole-3-carboxylic acid
CID 24864086
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylic acid
CID 42601290
1-[[3-(4-Methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methylphenyl)pyrazole-5-carboxylic acid
CID 42601308
Sodium 1-[1-(5-chloro-2-phenylmethoxyphenyl)ethyl]-5-methylpyrazole-3-carboxylate
CID 44448639

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate (CID 24767141) is ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1CC(O)COc1ccccc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate?
The InChIKey is DCXHWSUJNSPTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-2-27-21(26)20-12-19(15-8-10-16(22)11-9-15)23-24(20)13-17(25)14-28-18-6-4-3-5-7-18/h3-12,17,25H,2,13-14H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1-(2-hydroxy-3-phenoxypropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 24767141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).