(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine

C10H17N3 — CID 106104491

IUPAC(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCc1ccn(C)n1
InChIInChI=1S/C10H17N3/c1-3-4-7-11-8-5-10-6-9-13(2)12-10/h3-4,6,9,11H,5,7-8H2,1-2H3/b4-3+
InChIKeyMIIIEPOIFWRVKE-ONEGZZNKSA-N
MW179.27 g/mol
LogP1.13
Rot. Bonds5

About (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine

(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine (PubChem CID 106104491) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine
PubChem CID106104491
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCc1ccn(C)n1
InChIInChI=1S/C10H17N3/c1-3-4-7-11-8-5-10-6-9-13(2)12-10/h3-4,6,9,11H,5,7-8H2,1-2H3/b4-3+
InChIKeyMIIIEPOIFWRVKE-ONEGZZNKSA-N
XLogP1.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.13
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

(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]-3-phenylprop-2-en-1-amine
CID 113434551
N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine
CID 106104517
N-[2-(1-methylpyrazol-3-yl)ethyl]prop-2-yn-1-amine
CID 106104362
2,2-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 104626821
N',N'-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]ethane-1,2-diamine
CID 106104819
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
N-methyl-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82877898
N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
4-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106104646
(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
CID 106104702
2-(1-methylpyrazol-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 114143932

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine (CID 106104491) is (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine is C/C=C/CNCCc1ccn(C)n1.
What is the InChIKey of (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine?
The InChIKey is MIIIEPOIFWRVKE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17N3/c1-3-4-7-11-8-5-10-6-9-13(2)12-10/h3-4,6,9,11H,5,7-8H2,1-2H3/b4-3+.
What are the key properties of (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine?
(E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine has a molecular weight of 179.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1-methylpyrazol-3-yl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 106104491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).