(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C21H23N3O3S — CID 24579275

IUPAC(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H23N3O3S/c1-14-10-17(23-20(26)21(2,3)4)28-18(14)19(25)27-13-15-11-22-24(12-15)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyRWYKFEORMRNWIE-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.58
Rot. Bonds5

About (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 24579275) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID24579275
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H23N3O3S/c1-14-10-17(23-20(26)21(2,3)4)28-18(14)19(25)27-13-15-11-22-24(12-15)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyRWYKFEORMRNWIE-UHFFFAOYSA-N
XLogP4.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
CID 55414035
(1-phenylpyrazol-4-yl)methyl 5-amino-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24686634
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 17467558
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 2340402
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 18130983
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 30036936
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43044497
2,2-dimethyl-N-[4-methyl-5-[[[2-(2-phenylphenoxy)acetyl]amino]carbamoyl]thiophen-2-yl]propanamide
CID 24583578
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 51335668

Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 24579275) is (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)OCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is RWYKFEORMRNWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-10-17(23-20(26)21(2,3)4)28-18(14)19(25)27-13-15-11-22-24(12-15)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24579275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).