4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide

C13H21BrN2O2 — CID 113495836

IUPAC4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NC(CC)CCO
InChIInChI=1S/C13H21BrN2O2/c1-3-6-16-9-10(14)8-12(16)13(18)15-11(4-2)5-7-17/h8-9,11,17H,3-7H2,1-2H3,(H,15,18)
InChIKeyPHRFZHKZCBBMHD-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.55
Rot. Bonds7

About 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide

4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide (PubChem CID 113495836) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide
PubChem CID113495836
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NC(CC)CCO
InChIInChI=1S/C13H21BrN2O2/c1-3-6-16-9-10(14)8-12(16)13(18)15-11(4-2)5-7-17/h8-9,11,17H,3-7H2,1-2H3,(H,15,18)
InChIKeyPHRFZHKZCBBMHD-UHFFFAOYSA-N
XLogP2.55
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
N-(1-aminopentan-2-yl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 65191144
4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 54950997
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide
CID 114202530
4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
CID 107864120
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814
4-bromo-1-ethyl-N-octan-4-ylpyrrole-2-carboxamide
CID 106025484
4-bromo-N-[3-(butan-2-ylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 61022215
4-bromo-N-(1-imidazol-1-ylpropan-2-yl)-1-propylpyrrole-2-carboxamide
CID 60955287
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide (CID 113495836) is 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)NC(CC)CCO.
What is the InChIKey of 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide?
The InChIKey is PHRFZHKZCBBMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-3-6-16-9-10(14)8-12(16)13(18)15-11(4-2)5-7-17/h8-9,11,17H,3-7H2,1-2H3,(H,15,18).
What are the key properties of 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide?
4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide has a molecular weight of 317.23 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 113495836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).