N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine

C13H18BrN3O — CID 62441140

IUPACN-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C13H18BrN3O/c1-10(2)5-15-7-12-3-4-13(18-12)9-17-8-11(14)6-16-17/h3-4,6,8,10,15H,5,7,9H2,1-2H3
InChIKeyCRKTWGIDQMCQFZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.03
Rot. Bonds6

About N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62441140) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID62441140
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cn2cc(Br)cn2)o1
InChIInChI=1S/C13H18BrN3O/c1-10(2)5-15-7-12-3-4-13(18-12)9-17-8-11(14)6-16-17/h3-4,6,8,10,15H,5,7,9H2,1-2H3
InChIKeyCRKTWGIDQMCQFZ-UHFFFAOYSA-N
XLogP3.03
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-2-(5-methyl-furan-2-ylmethyl)-2H-pyrazol-3-ylamine
CID 1096904
5-[(4-bromo-1H-pyrazol-1-yl)methyl]-2-furohydrazide
CID 840891
2-{1-[(5-methyl-2-furyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
CID 16189804
5-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-cyclohexyl-2-furamide
CID 3244142
N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide
CID 1224571
4-bromo-1-ethyl-N-(2-furylmethyl)-1H-pyrazole-3-carboxamide
CID 753334
1-[(5-Methylfuran-2-yl)methyl]-1H-pyrazol-5-amine
CID 1096902
N-[(5-methylfuran-2-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 16677066
5-methyl-N-(3-pyrazol-1-ylpropyl)furan-2-carboxamide
CID 37394680
N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 45819301
3-(3-Methyl-1H-pyrazol-1-YL)-N-[(5-methylfuran-2-YL)methyl]propanamide
CID 46339419
N'-(furan-2-ylmethyl)-N,N-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 46954431

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine (CID 62441140) is N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cn2cc(Br)cn2)o1.
What is the InChIKey of N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is CRKTWGIDQMCQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10(2)5-15-7-12-3-4-13(18-12)9-17-8-11(14)6-16-17/h3-4,6,8,10,15H,5,7,9H2,1-2H3.
What are the key properties of N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 312.21 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62441140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).