N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine

C13H14BrN3 — CID 79485095

IUPACN-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
SMILESBrc1ccccc1-c1[nH]ncc1CNC1CC1
InChIInChI=1S/C13H14BrN3/c14-12-4-2-1-3-11(12)13-9(8-16-17-13)7-15-10-5-6-10/h1-4,8,10,15H,5-7H2,(H,16,17)
InChIKeyXRKYFPCTNDFIHC-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.09
Rot. Bonds4

About N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine

N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 79485095) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID79485095
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC NameN-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine
SMILESBrc1ccccc1-c1[nH]ncc1CNC1CC1
InChIInChI=1S/C13H14BrN3/c14-12-4-2-1-3-11(12)13-9(8-16-17-13)7-15-10-5-6-10/h1-4,8,10,15H,5-7H2,(H,16,17)
InChIKeyXRKYFPCTNDFIHC-UHFFFAOYSA-N
XLogP3.09
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine (CID 79485095) is N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine is Brc1ccccc1-c1[nH]ncc1CNC1CC1.
What is the InChIKey of N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is XRKYFPCTNDFIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-12-4-2-1-3-11(12)13-9(8-16-17-13)7-15-10-5-6-10/h1-4,8,10,15H,5-7H2,(H,16,17).
What are the key properties of N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine?
N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 292.18 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromophenyl)-1H-pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 79485095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).