4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide

C13H21ClN2O2 — CID 106120396

IUPAC4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(O)CCCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H21ClN2O2/c1-9(2)16-8-11(14)7-12(16)13(18)15-6-4-5-10(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,18)
InChIKeyNWJNAOLJPPTGOS-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.61
Rot. Bonds6

About 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide

4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 106120396) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID106120396
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(O)CCCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H21ClN2O2/c1-9(2)16-8-11(14)7-12(16)13(18)15-6-4-5-10(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,18)
InChIKeyNWJNAOLJPPTGOS-UHFFFAOYSA-N
XLogP2.61
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-N-(2-hydroxyethyl)-2-pyridinecarboxamide
CID 64398418
4,5-dichloro-N,1-dimethyl-N-[2-(methylamino)-2-oxoethyl]pyrrole-2-carboxamide
CID 45814345
4-chloro-N-[(1-ethylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 47387088
5-chloro-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 64398215
4-chloro-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 71879931
4-chloro-N-(3-hydroxypropyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 71913925
tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 71977479
tert-butyl N-[(3S)-1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 84588943
4-chloro-N-(1-hydroxy-3-methylbutan-2-yl)pyridine-2-carboxamide
CID 79248971
N~1~-{(3S,4S)-4-(Hydroxymethyl)-1-[(1-methyl-1H-pyrrol-2-YL)carbonyl]hexahydro-3-pyridinyl}-1-cyclopropanecarboxamide
CID 91920850
4-chloro-N-[(R)-(3-hydroxycyclobutyl)-piperidin-4-ylmethyl]-1-methylpyrrole-2-carboxamide
CID 100029126
4-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 18119524

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 106120396) is 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide is CC(O)CCCNC(=O)c1cc(Cl)cn1C(C)C.
What is the InChIKey of 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is NWJNAOLJPPTGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-9(2)16-8-11(14)7-12(16)13(18)15-6-4-5-10(3)17/h7-10,17H,4-6H2,1-3H3,(H,15,18).
What are the key properties of 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide?
4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 272.78 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 106120396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).