N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine

C13H25ClN4 — CID 115576208

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C13H25ClN4/c1-5-18(6-2)9-7-8-15-10-12-11(3)16-17(4)13(12)14/h15H,5-10H2,1-4H3
InChIKeyKIYMREREQMECKH-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.20
Rot. Bonds8

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 115576208) has the molecular formula C13H25ClN4 and a molecular weight of 272.82 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
PubChem CID115576208
Molecular FormulaC13H25ClN4
Molecular Weight272.82 g/mol
Exact Mass272.18
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C13H25ClN4/c1-5-18(6-2)9-7-8-15-10-12-11(3)16-17(4)13(12)14/h15H,5-10H2,1-4H3
InChIKeyKIYMREREQMECKH-UHFFFAOYSA-N
XLogP2.20
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 106844376
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-ethylamino]propan-1-ol
CID 115666454
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-N,N-diethylpropanamide
CID 115584824
N-butyl-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 60795956
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 115576248
N',N'-diethyl-N-[(2-methylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 43663207
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 126964368
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 115621471
3-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-ethylpentan-1-ol
CID 111498743
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642869
2-[1-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750158

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine (CID 115576208) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNCc1c(C)nn(C)c1Cl.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is KIYMREREQMECKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN4/c1-5-18(6-2)9-7-8-15-10-12-11(3)16-17(4)13(12)14/h15H,5-10H2,1-4H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 272.82 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 115576208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).