methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate

C19H14N6O2 — CID 168550299

IUPACmethyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C19H14N6O2/c1-27-19(26)18-17(21)12(10-20)11-24(18)14-7-8-15-16(9-14)23-25(22-15)13-5-3-2-4-6-13/h2-9,11H,21H2,1H3
InChIKeyFBCWHBLKZBHYEA-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.45
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate (PubChem CID 168550299) has the molecular formula C19H14N6O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
PubChem CID168550299
Molecular FormulaC19H14N6O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Namemethyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C19H14N6O2/c1-27-19(26)18-17(21)12(10-20)11-24(18)14-7-8-15-16(9-14)23-25(22-15)13-5-3-2-4-6-13/h2-9,11H,21H2,1H3
InChIKeyFBCWHBLKZBHYEA-UHFFFAOYSA-N
XLogP2.45
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate
CID 168547980
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-1-[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]-4-cyanopyrrole-2-carboxylate
CID 168548990
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
CID 168549431
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168550437
methyl 3-amino-4-cyano-1-[3-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546550

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate (CID 168550299) is methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2nn(-c3ccccc3)nc2c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate?
The InChIKey is FBCWHBLKZBHYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2/c1-27-19(26)18-17(21)12(10-20)11-24(18)14-7-8-15-16(9-14)23-25(22-15)13-5-3-2-4-6-13/h2-9,11H,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168550299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).