N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide

C16H15ClN4O — CID 155622193

IUPACN-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide
SMILESN#CNC1CC(C(=O)NC2=NCC(c3cccc(Cl)c3)=C2)C1
InChIInChI=1S/C16H15ClN4O/c17-13-3-1-2-10(4-13)12-7-15(19-8-12)21-16(22)11-5-14(6-11)20-9-18/h1-4,7,11,14,20H,5-6,8H2,(H,19,21,22)
InChIKeyZHNOPOWJVRKTHE-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.10
Rot. Bonds3

About N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide

N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide (PubChem CID 155622193) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide
PubChem CID155622193
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC NameN-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide
SMILESN#CNC1CC(C(=O)NC2=NCC(c3cccc(Cl)c3)=C2)C1
InChIInChI=1S/C16H15ClN4O/c17-13-3-1-2-10(4-13)12-7-15(19-8-12)21-16(22)11-5-14(6-11)20-9-18/h1-4,7,11,14,20H,5-6,8H2,(H,19,21,22)
InChIKeyZHNOPOWJVRKTHE-UHFFFAOYSA-N
XLogP2.10
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

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CID 25261581
N-[4-(3-chlorophenyl)phenyl]-2-cyanoacetamide
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N-(4-chloro-2-cyclohexyl-1,3-thiazol-5-yl)-3-(cyanoamino)cyclobutane-1-carboxamide
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CID 129170071
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836
N-[3-(3-chlorophenyl)-5-propyl-1H-pyrazol-4-yl]cyclopentanecarboxamide
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N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420564
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
N-(2-adamantyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5219208
1-[[4-(3-chlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872742

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
The IUPAC name of N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide (CID 155622193) is N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
The canonical SMILES for N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide is N#CNC1CC(C(=O)NC2=NCC(c3cccc(Cl)c3)=C2)C1.
What is the InChIKey of N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
The InChIKey is ZHNOPOWJVRKTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-13-3-1-2-10(4-13)12-7-15(19-8-12)21-16(22)11-5-14(6-11)20-9-18/h1-4,7,11,14,20H,5-6,8H2,(H,19,21,22).
What are the key properties of N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide?
N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide has a molecular weight of 314.78 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)-2H-pyrrol-5-yl]-3-(cyanoamino)cyclobutane-1-carboxamide is sourced from PubChem (CID 155622193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).