methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate

C15H15N5O3 — CID 168549359

IUPACmethyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C15H15N5O3/c1-23-14(21)13-12(17)10(6-16)8-20(13)11-4-2-9(3-5-11)7-19-15(18)22/h2-5,8H,7,17H2,1H3,(H3,18,19,22)
InChIKeyAAOBQEKETWEBGZ-UHFFFAOYSA-N
MW313.32 g/mol
LogP0.89
Rot. Bonds4

About methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168549359) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168549359
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Namemethyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C15H15N5O3/c1-23-14(21)13-12(17)10(6-16)8-20(13)11-4-2-9(3-5-11)7-19-15(18)22/h2-5,8H,7,17H2,1H3,(H3,18,19,22)
InChIKeyAAOBQEKETWEBGZ-UHFFFAOYSA-N
XLogP0.89
TPSA136.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546191
methyl 3-amino-4-cyano-1-[4-(furan-2-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168548650
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrrole-2-carboxylate
CID 168549572
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549638

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168549359) is methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(CNC(N)=O)cc1.
What is the InChIKey of methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is AAOBQEKETWEBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-23-14(21)13-12(17)10(6-16)8-20(13)11-4-2-9(3-5-11)7-19-15(18)22/h2-5,8H,7,17H2,1H3,(H3,18,19,22).
What are the key properties of methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 313.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).