4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide

C13H18BrN3O — CID 63224601

IUPAC4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(C)C(C)CC#N
InChIInChI=1S/C13H18BrN3O/c1-4-7-17-9-11(14)8-12(17)13(18)16(3)10(2)5-6-15/h8-10H,4-5,7H2,1-3H3
InChIKeySDTLEJSNMIJZLU-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.03
Rot. Bonds5

About 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide

4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide (PubChem CID 63224601) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
PubChem CID63224601
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)N(C)C(C)CC#N
InChIInChI=1S/C13H18BrN3O/c1-4-7-17-9-11(14)8-12(17)13(18)16(3)10(2)5-6-15/h8-10H,4-5,7H2,1-3H3
InChIKeySDTLEJSNMIJZLU-UHFFFAOYSA-N
XLogP3.03
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-methyl-1-propyl-N-(1-thiophen-2-ylpropan-2-yl)pyrrole-2-carboxamide
CID 79491715
4-bromo-N-pentyl-N-propan-2-yl-1-propylpyrrole-2-carboxamide
CID 60956424
3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008364
4-bromo-N,N-bis(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 60955764
4-bromo-N,N-dibutyl-1-propylpyrrole-2-carboxamide
CID 43641393
4-bromo-N-(4-cyanophenyl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 62982520
4-bromo-N-cyclopropyl-N,1-dipropylpyrrole-2-carboxamide
CID 43641514
4-bromo-N-methyl-N-[2-(methylamino)-2-oxoethyl]-1-propylpyrrole-2-carboxamide
CID 43641605
N-(azetidin-3-yl)-4-bromo-N-methyl-1-propylpyrrole-2-carboxamide
CID 66187541
4-bromo-N-ethyl-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 113468701
methyl 4-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]butanoate
CID 60954961
4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide
CID 43640915

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide (CID 63224601) is 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)N(C)C(C)CC#N.
What is the InChIKey of 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide?
The InChIKey is SDTLEJSNMIJZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-4-7-17-9-11(14)8-12(17)13(18)16(3)10(2)5-6-15/h8-10H,4-5,7H2,1-3H3.
What are the key properties of 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide?
4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyanopropan-2-yl)-N-methyl-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 63224601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).