(E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine

C8H12ClN3 — CID 107899772

IUPAC(E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESCn1cc(CNC/C=C/Cl)cn1
InChIInChI=1S/C8H12ClN3/c1-12-7-8(6-11-12)5-10-4-2-3-9/h2-3,6-7,10H,4-5H2,1H3/b3-2+
InChIKeyARPQGQRKJNZONO-NSCUHMNNSA-N
MW185.66 g/mol
LogP1.26
Rot. Bonds4

About (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine

(E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine (PubChem CID 107899772) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
PubChem CID107899772
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name(E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESCn1cc(CNC/C=C/Cl)cn1
InChIInChI=1S/C8H12ClN3/c1-12-7-8(6-11-12)5-10-4-2-3-9/h2-3,6-7,10H,4-5H2,1H3/b3-2+
InChIKeyARPQGQRKJNZONO-NSCUHMNNSA-N
XLogP1.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 54979175
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
5-chloro-N-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 107319921
2-ethyl-N-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 61349630
2-methyl-1-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349842
1-cyclopentyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 43370784
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
N-[(1-methylpyrazol-4-yl)methyl]hept-6-en-1-amine
CID 107006664
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(1-methylpyrazol-4-yl)methanamine
CID 104878846
N-[(1,4-dimethylpyrazol-5-yl)methyl]-1-(1-methylpyrazol-4-yl)methanamine
CID 122166833
(2R)-3-[(1-methylpyrazol-4-yl)methylamino]propane-1,2-diol
CID 165487520
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 81411652

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine (CID 107899772) is (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine is Cn1cc(CNC/C=C/Cl)cn1.
What is the InChIKey of (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is ARPQGQRKJNZONO-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12ClN3/c1-12-7-8(6-11-12)5-10-4-2-3-9/h2-3,6-7,10H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
(E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 185.66 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 107899772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).