ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate

C15H16N4O3 — CID 42600459

IUPACethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate
SMILESCCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N
InChIInChI=1S/C15H16N4O3/c1-3-22-15(20)19-18-14-11(9-16)8-13(17-14)10-4-6-12(21-2)7-5-10/h4-8,17-18H,3H2,1-2H3,(H,19,20)
InChIKeyPRFGSVRQLRGCJC-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.63
Rot. Bonds5

About ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate

ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate (PubChem CID 42600459) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate
PubChem CID42600459
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate
SMILESCCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N
InChIInChI=1S/C15H16N4O3/c1-3-22-15(20)19-18-14-11(9-16)8-13(17-14)10-4-6-12(21-2)7-5-10/h4-8,17-18H,3H2,1-2H3,(H,19,20)
InChIKeyPRFGSVRQLRGCJC-UHFFFAOYSA-N
XLogP2.63
TPSA99.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate?
The IUPAC name of ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate (CID 42600459) is ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate.
What is the SMILES notation for ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate?
The canonical SMILES for ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate is CCOC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N.
What is the InChIKey of ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate?
The InChIKey is PRFGSVRQLRGCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-22-15(20)19-18-14-11(9-16)8-13(17-14)10-4-6-12(21-2)7-5-10/h4-8,17-18H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate?
ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate has a molecular weight of 300.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-cyano-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]amino]carbamate is sourced from PubChem (CID 42600459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).