4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide

C14H19ClN2O — CID 106209755

IUPAC4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide
SMILESC#CCCCCNC(=O)c1cc(Cl)cn1CCC
InChIInChI=1S/C14H19ClN2O/c1-3-5-6-7-8-16-14(18)13-10-12(15)11-17(13)9-4-2/h1,10-11H,4-9H2,2H3,(H,16,18)
InChIKeyWIJNARDUYXTSLC-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.08
Rot. Bonds7

About 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide

4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide (PubChem CID 106209755) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide
PubChem CID106209755
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide
SMILESC#CCCCCNC(=O)c1cc(Cl)cn1CCC
InChIInChI=1S/C14H19ClN2O/c1-3-5-6-7-8-16-14(18)13-10-12(15)11-17(13)9-4-2/h1,10-11H,4-9H2,2H3,(H,16,18)
InChIKeyWIJNARDUYXTSLC-UHFFFAOYSA-N
XLogP3.08
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802
4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223263
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide
CID 106306233
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
N-(3-aminopropyl)-4-chloro-1-ethylpyrrole-2-carboxamide
CID 62267384
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024
4-chloro-1-propyl-N-(1H-pyrazol-5-ylmethyl)pyrrole-2-carboxamide
CID 61283741
2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79273647
4-chloro-N-[2-(2-hydroxyethyl)pentyl]-1-propylpyrrole-2-carboxamide
CID 106115856
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide (CID 106209755) is 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide is C#CCCCCNC(=O)c1cc(Cl)cn1CCC.
What is the InChIKey of 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide?
The InChIKey is WIJNARDUYXTSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-3-5-6-7-8-16-14(18)13-10-12(15)11-17(13)9-4-2/h1,10-11H,4-9H2,2H3,(H,16,18).
What are the key properties of 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide?
4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide has a molecular weight of 266.77 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 106209755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).