N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide

C19H21N3O2 — CID 71908255

IUPACN-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)N(Cc1ccccc1)C(CO)C1CC1
InChIInChI=1S/C19H21N3O2/c1-21-11-15(10-20)9-17(21)19(24)22(18(13-23)16-7-8-16)12-14-5-3-2-4-6-14/h2-6,9,11,16,18,23H,7-8,12-13H2,1H3
InChIKeyWGIDZWALAMCWMG-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.31
Rot. Bonds6

About N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide

N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 71908255) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
PubChem CID71908255
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)N(Cc1ccccc1)C(CO)C1CC1
InChIInChI=1S/C19H21N3O2/c1-21-11-15(10-20)9-17(21)19(24)22(18(13-23)16-7-8-16)12-14-5-3-2-4-6-14/h2-6,9,11,16,18,23H,7-8,12-13H2,1H3
InChIKeyWGIDZWALAMCWMG-UHFFFAOYSA-N
XLogP2.31
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide (CID 71908255) is N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide is Cn1cc(C#N)cc1C(=O)N(Cc1ccccc1)C(CO)C1CC1.
What is the InChIKey of N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is WGIDZWALAMCWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-21-11-15(10-20)9-17(21)19(24)22(18(13-23)16-7-8-16)12-14-5-3-2-4-6-14/h2-6,9,11,16,18,23H,7-8,12-13H2,1H3.
What are the key properties of N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide?
N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyano-N-(1-cyclopropyl-2-hydroxyethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71908255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).