ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H25N3O4S — CID 19276189

IUPACethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3cc(C)cc(C)c3)n2)sc(C)c1C
InChIInChI=1S/C22H25N3O4S/c1-6-28-22(27)19-15(4)16(5)30-21(19)23-20(26)18-7-8-25(24-18)12-29-17-10-13(2)9-14(3)11-17/h7-11H,6,12H2,1-5H3,(H,23,26)
InChIKeyDUVBSBZPVWPNEY-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.64
Rot. Bonds7

About ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19276189) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19276189
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(COc3cc(C)cc(C)c3)n2)sc(C)c1C
InChIInChI=1S/C22H25N3O4S/c1-6-28-22(27)19-15(4)16(5)30-21(19)23-20(26)18-7-8-25(24-18)12-29-17-10-13(2)9-14(3)11-17/h7-11H,6,12H2,1-5H3,(H,23,26)
InChIKeyDUVBSBZPVWPNEY-UHFFFAOYSA-N
XLogP4.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4,5-dimethyl-2-[[1-(phenoxymethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19271096
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
ethyl 4,5-dimethyl-2-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19273411
ethyl 2-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19277112
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
ethyl 4,5-dimethyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265766
diethyl 5-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19277062
2-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500135
1-[(3,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19276149
2-O-ethyl 4-O-methyl 5-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19269863
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 19276189) is ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(COc3cc(C)cc(C)c3)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DUVBSBZPVWPNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-6-28-22(27)19-15(4)16(5)30-21(19)23-20(26)18-7-8-25(24-18)12-29-17-10-13(2)9-14(3)11-17/h7-11H,6,12H2,1-5H3,(H,23,26).
What are the key properties of ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19276189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).