N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide

C9H13Cl2N3O2 — CID 64541676

IUPACN-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESCC(O)C(N)CNC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C9H13Cl2N3O2/c1-4(15)6(12)3-13-9(16)7-2-5(10)8(11)14-7/h2,4,6,14-15H,3,12H2,1H3,(H,13,16)
InChIKeyZCZSHZNJIUXIKX-UHFFFAOYSA-N
MW266.13 g/mol
LogP0.76
Rot. Bonds4

About N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide

N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide (PubChem CID 64541676) has the molecular formula C9H13Cl2N3O2 and a molecular weight of 266.13 g/mol. Its IUPAC name is N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
PubChem CID64541676
Molecular FormulaC9H13Cl2N3O2
Molecular Weight266.13 g/mol
Exact Mass265.04
IUPAC NameN-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESCC(O)C(N)CNC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C9H13Cl2N3O2/c1-4(15)6(12)3-13-9(16)7-2-5(10)8(11)14-7/h2,4,6,14-15H,3,12H2,1H3,(H,13,16)
InChIKeyZCZSHZNJIUXIKX-UHFFFAOYSA-N
XLogP0.76
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063917
4,5-dichloro-N-(2-hydroxy-2,3-dimethylbutyl)-1H-pyrrole-2-carboxamide
CID 111486398
N-(2-amino-3-hydroxybutyl)-2,3-dichlorobenzamide
CID 64539557
4,5-dichloro-N-(2-sulfamoylethyl)-1H-pyrrole-2-carboxamide
CID 61131054
N-(2-amino-3-hydroxybutyl)-2-hydroxy-6-oxo-1H-pyridine-4-carboxamide
CID 64539564
4,5-dichloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 86930184
N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 81090669
(2R)-2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 28740856
4,5-dichloro-N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 31303037
4,5-dichloro-N-(3-phenylprop-2-ynyl)-1H-pyrrole-2-carboxamide
CID 78836902
N-(2-amino-3-hydroxybutyl)-3-iodobenzamide
CID 64539149
N-(2-amino-3-hydroxybutyl)-5-iodothiophene-3-carboxamide
CID 79693174

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide (CID 64541676) is N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide is CC(O)C(N)CNC(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide?
The InChIKey is ZCZSHZNJIUXIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O2/c1-4(15)6(12)3-13-9(16)7-2-5(10)8(11)14-7/h2,4,6,14-15H,3,12H2,1H3,(H,13,16).
What are the key properties of N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide?
N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide has a molecular weight of 266.13 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-hydroxybutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 64541676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).