methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate

C18H21N3O2 — CID 168548050

IUPACmethyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
SMILESCCC(CC)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C18H21N3O2/c1-4-12(5-2)13-6-8-15(9-7-13)21-11-14(10-19)16(20)17(21)18(22)23-3/h6-9,11-12H,4-5,20H2,1-3H3
InChIKeyXIOOBCJSQBMTKN-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate (PubChem CID 168548050) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
PubChem CID168548050
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Namemethyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
SMILESCCC(CC)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C18H21N3O2/c1-4-12(5-2)13-6-8-15(9-7-13)21-11-14(10-19)16(20)17(21)18(22)23-3/h6-9,11-12H,4-5,20H2,1-3H3
InChIKeyXIOOBCJSQBMTKN-UHFFFAOYSA-N
XLogP3.62
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549638
4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid
CID 168545858
methyl 3-amino-4-cyano-1-(4-nonoxyphenyl)pyrrole-2-carboxylate
CID 168550404
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549271

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate (CID 168548050) is methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate is CCC(CC)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate?
The InChIKey is XIOOBCJSQBMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-4-12(5-2)13-6-8-15(9-7-13)21-11-14(10-19)16(20)17(21)18(22)23-3/h6-9,11-12H,4-5,20H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).