4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile

C13H12FN3O — CID 100774114

IUPAC4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)cc(N)c1Oc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O/c1-2-17-10(8-15)7-12(16)13(17)18-11-5-3-9(14)4-6-11/h3-7H,2,16H2,1H3
InChIKeyNYMMSBTWRDUMCV-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.89
Rot. Bonds3

About 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile

4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile (PubChem CID 100774114) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
PubChem CID100774114
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
SMILESCCn1c(C#N)cc(N)c1Oc1ccc(F)cc1
InChIInChI=1S/C13H12FN3O/c1-2-17-10(8-15)7-12(16)13(17)18-11-5-3-9(14)4-6-11/h3-7H,2,16H2,1H3
InChIKeyNYMMSBTWRDUMCV-UHFFFAOYSA-N
XLogP2.89
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-(2-chlorophenoxy)-1-ethylpyrrole-2-carbonitrile
CID 100773756
4-amino-1-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574
4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
CID 100773287
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile
CID 100771687
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423
4-amino-5-(2,5-dimethylphenoxy)-1-propylpyrrole-2-carbonitrile
CID 100774591
4-amino-5-(2-chlorophenoxy)-1-propylpyrrole-2-carbonitrile
CID 100773761

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile (CID 100774114) is 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile is CCn1c(C#N)cc(N)c1Oc1ccc(F)cc1.
What is the InChIKey of 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile?
The InChIKey is NYMMSBTWRDUMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-2-17-10(8-15)7-12(16)13(17)18-11-5-3-9(14)4-6-11/h3-7H,2,16H2,1H3.
What are the key properties of 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile?
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile has a molecular weight of 245.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100774114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).