N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine

C16H16BrN3O — CID 79491354

IUPACN-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCn1cc(CNC2CC2)c(-c2cc3cc(Br)ccc3o2)n1
InChIInChI=1S/C16H16BrN3O/c1-20-9-11(8-18-13-3-4-13)16(19-20)15-7-10-6-12(17)2-5-14(10)21-15/h2,5-7,9,13,18H,3-4,8H2,1H3
InChIKeyDNIMYIKSFZVNMB-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.85
Rot. Bonds4

About N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine

N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 79491354) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
PubChem CID79491354
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC NameN-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
SMILESCn1cc(CNC2CC2)c(-c2cc3cc(Br)ccc3o2)n1
InChIInChI=1S/C16H16BrN3O/c1-20-9-11(8-18-13-3-4-13)16(19-20)15-7-10-6-12(17)2-5-14(10)21-15/h2,5-7,9,13,18H,3-4,8H2,1H3
InChIKeyDNIMYIKSFZVNMB-UHFFFAOYSA-N
XLogP3.85
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol;hydrochloride
CID 47610401
N-[[3-(5-bromofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 104654150
N-[[3-(4-bromo-2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 82973521
N-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79485221
N-[[3-(3,5-dimethylphenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79484471
(6S)-N-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95291269
N-[[1-methyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79485385
4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 79485147
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]cyclopropanamine
CID 43754680
(2R)-1-[[3-(1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methylamino]propan-2-ol
CID 94801143
N-[[1-methyl-3-(3-methylthiophen-2-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79485222
3-(5-bromo-1-benzofuran-2-yl)-1-butylpyrazol-4-amine
CID 83222303

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine (CID 79491354) is N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine is Cn1cc(CNC2CC2)c(-c2cc3cc(Br)ccc3o2)n1.
What is the InChIKey of N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is DNIMYIKSFZVNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-20-9-11(8-18-13-3-4-13)16(19-20)15-7-10-6-12(17)2-5-14(10)21-15/h2,5-7,9,13,18H,3-4,8H2,1H3.
What are the key properties of N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine?
N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 346.23 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-1-benzofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 79491354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).