N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine

C9H14ClN3 — CID 115576248

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C9H14ClN3/c1-4-5-11-6-8-7(2)12-13(3)9(8)10/h4,11H,1,5-6H2,2-3H3
InChIKeySQPZASGKELCUJI-UHFFFAOYSA-N
MW199.68 g/mol
LogP1.66
Rot. Bonds4

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine (PubChem CID 115576248) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
PubChem CID115576248
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1c(C)nn(C)c1Cl
InChIInChI=1S/C9H14ClN3/c1-4-5-11-6-8-7(2)12-13(3)9(8)10/h4,11H,1,5-6H2,2-3H3
InChIKeySQPZASGKELCUJI-UHFFFAOYSA-N
XLogP1.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-N',N'-diethylpropane-1,3-diamine
CID 115576208
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 129322576
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dicyclopropylethanamine
CID 115656604
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629590
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-en-1-amine
CID 115277885
2-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylpentan-1-amine
CID 107155986
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbutan-2-ol
CID 115621471
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine
CID 116660558
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267627
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209
1-[[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]methyl]cycloheptan-1-ol
CID 111425320

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine (CID 115576248) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine is C=CCNCc1c(C)nn(C)c1Cl.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is SQPZASGKELCUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-4-5-11-6-8-7(2)12-13(3)9(8)10/h4,11H,1,5-6H2,2-3H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 199.68 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115576248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).