methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C22H24N4O4 — CID 55551838

IUPACmethyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2cc(C)nn2Cc2ccccc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H24N4O4/c1-13-10-18(26(25-13)12-16-8-6-5-7-9-16)24-19(28)11-17-20(22(29)30-4)14(2)21(23-17)15(3)27/h5-10,23H,11-12H2,1-4H3,(H,24,28)
InChIKeyYMBOQPNOTNJUNV-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.05
Rot. Bonds7

About methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55551838) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55551838
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Namemethyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2cc(C)nn2Cc2ccccc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C22H24N4O4/c1-13-10-18(26(25-13)12-16-8-6-5-7-9-16)24-19(28)11-17-20(22(29)30-4)14(2)21(23-17)15(3)27/h5-10,23H,11-12H2,1-4H3,(H,24,28)
InChIKeyYMBOQPNOTNJUNV-UHFFFAOYSA-N
XLogP3.05
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-[[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 71685534
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(4-bromophenyl)acetamide
CID 35521241
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 55551404
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 166434895
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005414
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]-1H-pyrrole-3-carboxylate
CID 55748469
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate
CID 51229971
methyl 5-acetyl-2-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55407420

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 55551838) is methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2cc(C)nn2Cc2ccccc2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is YMBOQPNOTNJUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13-10-18(26(25-13)12-16-8-6-5-7-9-16)24-19(28)11-17-20(22(29)30-4)14(2)21(23-17)15(3)27/h5-10,23H,11-12H2,1-4H3,(H,24,28).
What are the key properties of methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55551838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).