methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C22H21N5O3S — CID 86921263

IUPACmethyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3c(C)nn(Cc4ccccc4)c3C)n2)c[nH]1
InChIInChI=1S/C22H21N5O3S/c1-13-19(14(2)27(26-13)11-15-7-5-4-6-8-15)20(28)25-22-24-18(12-31-22)16-9-17(23-10-16)21(29)30-3/h4-10,12,23H,11H2,1-3H3,(H,24,25,28)
InChIKeyCBOVAIFOOICDFK-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.04
Rot. Bonds6

About methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 86921263) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID86921263
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Namemethyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)c3c(C)nn(Cc4ccccc4)c3C)n2)c[nH]1
InChIInChI=1S/C22H21N5O3S/c1-13-19(14(2)27(26-13)11-15-7-5-4-6-8-15)20(28)25-22-24-18(12-31-22)16-9-17(23-10-16)21(29)30-3/h4-10,12,23H,11H2,1-3H3,(H,24,25,28)
InChIKeyCBOVAIFOOICDFK-UHFFFAOYSA-N
XLogP4.04
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(5-chloro-1,3-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 78846055
methyl 4-[2-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 55759029
methyl 4-[2-[(1-phenylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46430847
methyl 4-[2-[(5-chlorofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38159057
methyl 4-[2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 78846044
methyl 4-[2-[(5-methylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 37141943
5-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 30245071
5-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46690991
methyl 4-[2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38157401
methyl 4-[2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38158942
methyl 4-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 46539489
1-benzyl-5-chloro-3-methyl-N-[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 176858961

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 86921263) is methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)c3c(C)nn(Cc4ccccc4)c3C)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is CBOVAIFOOICDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13-19(14(2)27(26-13)11-15-7-5-4-6-8-15)20(28)25-22-24-18(12-31-22)16-9-17(23-10-16)21(29)30-3/h4-10,12,23H,11H2,1-3H3,(H,24,25,28).
What are the key properties of methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86921263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).