5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

C14H19N3O2 — CID 110003592

IUPAC5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(CC1CCCCC1O)C(=O)c1ccc(C#N)[nH]1
InChIInChI=1S/C14H19N3O2/c1-17(9-10-4-2-3-5-13(10)18)14(19)12-7-6-11(8-15)16-12/h6-7,10,13,16,18H,2-5,9H2,1H3
InChIKeyDNEQGPGDSUZHLK-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.51
Rot. Bonds3

About 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 110003592) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID110003592
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCN(CC1CCCCC1O)C(=O)c1ccc(C#N)[nH]1
InChIInChI=1S/C14H19N3O2/c1-17(9-10-4-2-3-5-13(10)18)14(19)12-7-6-11(8-15)16-12/h6-7,10,13,16,18H,2-5,9H2,1H3
InChIKeyDNEQGPGDSUZHLK-UHFFFAOYSA-N
XLogP1.51
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide (CID 110003592) is 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide is CN(CC1CCCCC1O)C(=O)c1ccc(C#N)[nH]1.
What is the InChIKey of 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is DNEQGPGDSUZHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17(9-10-4-2-3-5-13(10)18)14(19)12-7-6-11(8-15)16-12/h6-7,10,13,16,18H,2-5,9H2,1H3.
What are the key properties of 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide?
5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 261.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(2-hydroxycyclohexyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 110003592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).