methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C19H23N3O4 — CID 42119846

IUPACmethyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1C
InChIInChI=1S/C19H23N3O4/c1-10(2)17(23)21-13-6-8-14(9-7-13)22-18(24)16-11(3)15(12(4)20-16)19(25)26-5/h6-10,20H,1-5H3,(H,21,23)(H,22,24)
InChIKeyYAYSMWQHHITARB-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.26
Rot. Bonds5

About methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 42119846) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID42119846
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namemethyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1C
InChIInChI=1S/C19H23N3O4/c1-10(2)17(23)21-13-6-8-14(9-7-13)22-18(24)16-11(3)15(12(4)20-16)19(25)26-5/h6-10,20H,1-5H3,(H,21,23)(H,22,24)
InChIKeyYAYSMWQHHITARB-UHFFFAOYSA-N
XLogP3.26
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 36545122
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 2,4-dimethyl-5-[(4-pyridin-4-yloxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 49415568
methyl 2,4-dimethyl-5-[[6-(2-methylpropoxy)-3-pyridinyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 86964029
methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55335094
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
methyl 5-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42464803
methyl 2,4-dimethyl-5-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34552152
methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41322908
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 42119846) is methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is YAYSMWQHHITARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-10(2)17(23)21-13-6-8-14(9-7-13)22-18(24)16-11(3)15(12(4)20-16)19(25)26-5/h6-10,20H,1-5H3,(H,21,23)(H,22,24).
What are the key properties of methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42119846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).