4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide

C13H9Cl2N3O — CID 78852900

IUPAC4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)cc1
InChIInChI=1S/C13H9Cl2N3O/c14-10-5-11(18-12(10)15)13(19)17-7-9-3-1-8(6-16)2-4-9/h1-5,18H,7H2,(H,17,19)
InChIKeyVMNPURDRBGHFGF-UHFFFAOYSA-N
MW294.14 g/mol
LogP3.12
Rot. Bonds3

About 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 78852900) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID78852900
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)cc1
InChIInChI=1S/C13H9Cl2N3O/c14-10-5-11(18-12(10)15)13(19)17-7-9-3-1-8(6-16)2-4-9/h1-5,18H,7H2,(H,17,19)
InChIKeyVMNPURDRBGHFGF-UHFFFAOYSA-N
XLogP3.12
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dichloro-N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 31303037
N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 81090669
3,6-dichloro-N-[(4-cyanophenyl)methyl]pyridine-2-carboxamide
CID 60736617
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
methyl 5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 78833533
N-[(4-cyanophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 46587432
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765
6-chloro-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide
CID 89292810
4,5-dichloro-N-(1H-pyrazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 61216613
5-chloro-N-[(4-cyanophenyl)methyl]-6-hydrazinylpyridine-3-carboxamide
CID 62269659
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide (CID 78852900) is 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide is N#Cc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)cc1.
What is the InChIKey of 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VMNPURDRBGHFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O/c14-10-5-11(18-12(10)15)13(19)17-7-9-3-1-8(6-16)2-4-9/h1-5,18H,7H2,(H,17,19).
What are the key properties of 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 294.14 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 78852900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).