ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate

C24H27N3O3S — CID 44762409

IUPACethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCCSCc3ccccc3)cc2)c1C
InChIInChI=1S/C24H27N3O3S/c1-4-30-24(29)22-17(2)26-27(18(22)3)21-12-10-20(11-13-21)23(28)25-14-15-31-16-19-8-6-5-7-9-19/h5-13H,4,14-16H2,1-3H3,(H,25,28)
InChIKeyYJKHGMHDKNLPBM-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.33
Rot. Bonds9

About ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 44762409) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID44762409
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Nameethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCCSCc3ccccc3)cc2)c1C
InChIInChI=1S/C24H27N3O3S/c1-4-30-24(29)22-17(2)26-27(18(22)3)21-12-10-20(11-13-21)23(28)25-14-15-31-16-19-8-6-5-7-9-19/h5-13H,4,14-16H2,1-3H3,(H,25,28)
InChIKeyYJKHGMHDKNLPBM-UHFFFAOYSA-N
XLogP4.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 44762380
2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 2740659
ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082381
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9470309
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
N-(2-ethoxyethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 75461604
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]acetamide
CID 18284701
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 56558959
4-[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)anilino]-4-oxobutanoic acid
CID 2740661
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
[2-oxo-2-(propylcarbamoylamino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667653

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate (CID 44762409) is ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(C(=O)NCCSCc3ccccc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is YJKHGMHDKNLPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-30-24(29)22-17(2)26-27(18(22)3)21-12-10-20(11-13-21)23(28)25-14-15-31-16-19-8-6-5-7-9-19/h5-13H,4,14-16H2,1-3H3,(H,25,28).
What are the key properties of ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 44762409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).