3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile

C19H21N3O4 — CID 136948462

IUPAC3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
SMILESCO/N=C/c1[nH]c(C#N)c(C2CC2)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H21N3O4/c1-23-15-8-7-12(18(24-2)19(15)25-3)17-14(10-21-26-4)22-13(9-20)16(17)11-5-6-11/h7-8,10-11,22H,5-6H2,1-4H3/b21-10+
InChIKeyBUVIIQZRNUWDQF-UFFVCSGVSA-N
MW355.39 g/mol
LogP3.44
Rot. Bonds7

About 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile

3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile (PubChem CID 136948462) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
PubChem CID136948462
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
SMILESCO/N=C/c1[nH]c(C#N)c(C2CC2)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H21N3O4/c1-23-15-8-7-12(18(24-2)19(15)25-3)17-14(10-21-26-4)22-13(9-20)16(17)11-5-6-11/h7-8,10-11,22H,5-6H2,1-4H3/b21-10+
InChIKeyBUVIIQZRNUWDQF-UFFVCSGVSA-N
XLogP3.44
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile (CID 136948462) is 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile is CO/N=C/c1[nH]c(C#N)c(C2CC2)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is BUVIIQZRNUWDQF-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-23-15-8-7-12(18(24-2)19(15)25-3)17-14(10-21-26-4)22-13(9-20)16(17)11-5-6-11/h7-8,10-11,22H,5-6H2,1-4H3/b21-10+.
What are the key properties of 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 355.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136948462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).