4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

C16H17Cl2N3O — CID 100772713

IUPAC4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3O/c1-16(2,3)22-15-14(20)7-12(8-19)21(15)9-10-4-5-11(17)6-13(10)18/h4-7H,9,20H2,1-3H3
InChIKeyLHTLVYAACJHAPJ-UHFFFAOYSA-N
MW338.24 g/mol
LogP4.47
Rot. Bonds3

About 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile

4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (PubChem CID 100772713) has the molecular formula C16H17Cl2N3O and a molecular weight of 338.24 g/mol. Its IUPAC name is 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
PubChem CID100772713
Molecular FormulaC16H17Cl2N3O
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
SMILESCC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2N3O/c1-16(2,3)22-15-14(20)7-12(8-19)21(15)9-10-4-5-11(17)6-13(10)18/h4-7H,9,20H2,1-3H3
InChIKeyLHTLVYAACJHAPJ-UHFFFAOYSA-N
XLogP4.47
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
CID 100773363
4-amino-1-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772722
2-amino-1-[(2,4-dichlorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 71670443
4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile
CID 100775357
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 94943413
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 100773241
4-amino-5-(2-chlorophenoxy)-1-ethylpyrrole-2-carbonitrile
CID 100773756
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile (CID 100772713) is 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
The InChIKey is LHTLVYAACJHAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O/c1-16(2,3)22-15-14(20)7-12(8-19)21(15)9-10-4-5-11(17)6-13(10)18/h4-7H,9,20H2,1-3H3.
What are the key properties of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile?
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile has a molecular weight of 338.24 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile is sourced from PubChem (CID 100772713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).