N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C13H16ClFN4 — CID 86303985

IUPACN'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cn[nH]c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN4/c1-19(5-4-16)8-10-7-17-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18)
InChIKeyBYPNXOCPAFDGND-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.26
Rot. Bonds5

About N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 86303985) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID86303985
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cn[nH]c1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN4/c1-19(5-4-16)8-10-7-17-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18)
InChIKeyBYPNXOCPAFDGND-UHFFFAOYSA-N
XLogP2.26
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 86303985) is N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CN(CCN)Cc1cn[nH]c1-c1ccc(Cl)c(F)c1.
What is the InChIKey of N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is BYPNXOCPAFDGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-19(5-4-16)8-10-7-17-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6-7H,4-5,8,16H2,1H3,(H,17,18).
What are the key properties of N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 282.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(4-chloro-3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 86303985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).