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

C21H19N3O3 — CID 168546827

IUPACmethyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C21H19N3O3/c1-14-10-17(8-9-18(14)27-13-15-6-4-3-5-7-15)24-12-16(11-22)19(23)20(24)21(25)26-2/h3-10,12H,13,23H2,1-2H3
InChIKeyDGEGPKUFROZOPT-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.61
Rot. Bonds5

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

methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate (PubChem CID 168546827) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate
PubChem CID168546827
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OCc2ccccc2)c(C)c1
InChIInChI=1S/C21H19N3O3/c1-14-10-17(8-9-18(14)27-13-15-6-4-3-5-7-15)24-12-16(11-22)19(23)20(24)21(25)26-2/h3-10,12H,13,23H2,1-2H3
InChIKeyDGEGPKUFROZOPT-UHFFFAOYSA-N
XLogP3.61
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-[4-[(1,5-dimethylpyrazol-4-yl)methoxy]-3-fluorophenyl]pyrrole-2-carboxylate
CID 168549329
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
CID 168548193

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate (CID 168546827) is methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OCc2ccccc2)c(C)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is DGEGPKUFROZOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-10-17(8-9-18(14)27-13-15-6-4-3-5-7-15)24-12-16(11-22)19(23)20(24)21(25)26-2/h3-10,12H,13,23H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(3-methyl-4-phenylmethoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).