5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide

C16H15N3O3 — CID 99637176

IUPAC5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide
SMILESCC[C@]1(C)Oc2ccc(NC(=O)c3c[nH]c(C#N)c3)cc2O1
InChIInChI=1S/C16H15N3O3/c1-3-16(2)21-13-5-4-11(7-14(13)22-16)19-15(20)10-6-12(8-17)18-9-10/h4-7,9,18H,3H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyVINDAOUNFMCGEI-MRXNPFEDSA-N
MW297.31 g/mol
LogP3.04
Rot. Bonds3

About 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide

5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide (PubChem CID 99637176) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide
PubChem CID99637176
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide
SMILESCC[C@]1(C)Oc2ccc(NC(=O)c3c[nH]c(C#N)c3)cc2O1
InChIInChI=1S/C16H15N3O3/c1-3-16(2)21-13-5-4-11(7-14(13)22-16)19-15(20)10-6-12(8-17)18-9-10/h4-7,9,18H,3H2,1-2H3,(H,19,20)/t16-/m1/s1
InChIKeyVINDAOUNFMCGEI-MRXNPFEDSA-N
XLogP3.04
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-3,4,5-trimethoxybenzamide
CID 16766246
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 99637145
N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
CID 2975835
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
CID 99637181
5-cyano-N-hydroxy-1H-pyrrole-3-carboxamide
CID 130738525
N-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-5-cyano-1H-pyrrole-3-carboxamide
CID 75503898
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]propanamide
CID 99637184
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 99637167
N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-4-carboxamide
CID 99798109
4-(diethylaminomethyl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 55799960
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide
CID 55727633
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 99637161

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide (CID 99637176) is 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide is CC[C@]1(C)Oc2ccc(NC(=O)c3c[nH]c(C#N)c3)cc2O1.
What is the InChIKey of 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide?
The InChIKey is VINDAOUNFMCGEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-3-16(2)21-13-5-4-11(7-14(13)22-16)19-15(20)10-6-12(8-17)18-9-10/h4-7,9,18H,3H2,1-2H3,(H,19,20)/t16-/m1/s1.
What are the key properties of 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide?
5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 99637176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).