N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine

C13H13BrClN3 — CID 54910024

IUPACN-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cccc(-n2cc(Br)cn2)c1CNC1CC1
InChIInChI=1S/C13H13BrClN3/c14-9-6-17-18(8-9)13-3-1-2-12(15)11(13)7-16-10-4-5-10/h1-3,6,8,10,16H,4-5,7H2
InChIKeyNEFKAIKKENAMQU-UHFFFAOYSA-N
MW326.62 g/mol
LogP3.54
Rot. Bonds4

About N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine

N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine (PubChem CID 54910024) has the molecular formula C13H13BrClN3 and a molecular weight of 326.62 g/mol. Its IUPAC name is N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine
PubChem CID54910024
Molecular FormulaC13H13BrClN3
Molecular Weight326.62 g/mol
Exact Mass325.00
IUPAC NameN-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine
SMILESClc1cccc(-n2cc(Br)cn2)c1CNC1CC1
InChIInChI=1S/C13H13BrClN3/c14-9-6-17-18(8-9)13-3-1-2-12(15)11(13)7-16-10-4-5-10/h1-3,6,8,10,16H,4-5,7H2
InChIKeyNEFKAIKKENAMQU-UHFFFAOYSA-N
XLogP3.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(4-bromopyrazol-1-yl)-4-chlorophenyl]methyl]cyclopropanamine
CID 114854335
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]cyclopropanamine
CID 43280283
N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 62489663
N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
CID 61348078
1-[3-chloro-2-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 62943203
N-[[2-chloro-6-(2,3-dihydroindol-1-yl)phenyl]methyl]cyclopropanamine
CID 43281017
N-[[2-chloro-6-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]cyclopropanamine
CID 63635865
N-[[2-chloro-6-(4-chloropyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 54909921
N-[(2,6-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454775
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
N-[(2,6-dichlorophenyl)methyl]piperidin-4-amine
CID 66519808
N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
CID 81145419

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine (CID 54910024) is N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine is Clc1cccc(-n2cc(Br)cn2)c1CNC1CC1.
What is the InChIKey of N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine?
The InChIKey is NEFKAIKKENAMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3/c14-9-6-17-18(8-9)13-3-1-2-12(15)11(13)7-16-10-4-5-10/h1-3,6,8,10,16H,4-5,7H2.
What are the key properties of N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine?
N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine has a molecular weight of 326.62 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 54910024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).