(E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine

C10H16ClN3 — CID 81429664

IUPAC(E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine
SMILESCC(Cn1cccn1)NC/C=C/CCl
InChIInChI=1S/C10H16ClN3/c1-10(12-6-3-2-5-11)9-14-8-4-7-13-14/h2-4,7-8,10,12H,5-6,9H2,1H3/b3-2+
InChIKeyHDFWEAPVVIYUTH-NSCUHMNNSA-N
MW213.71 g/mol
LogP1.66
Rot. Bonds6

About (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine

(E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine (PubChem CID 81429664) has the molecular formula C10H16ClN3 and a molecular weight of 213.71 g/mol. Its IUPAC name is (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine
PubChem CID81429664
Molecular FormulaC10H16ClN3
Molecular Weight213.71 g/mol
Exact Mass213.10
IUPAC Name(E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine
SMILESCC(Cn1cccn1)NC/C=C/CCl
InChIInChI=1S/C10H16ClN3/c1-10(12-6-3-2-5-11)9-14-8-4-7-13-14/h2-4,7-8,10,12H,5-6,9H2,1H3/b3-2+
InChIKeyHDFWEAPVVIYUTH-NSCUHMNNSA-N
XLogP1.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-pyrazol-1-ylpropan-2-amine
CID 43435880
N-(2-fluoroethyl)-1-pyrazol-1-ylpropan-2-amine
CID 80601447
1-(1-pyrazol-1-ylpropan-2-ylamino)butan-2-ol
CID 61462811
1-imidazol-1-yl-N-(2-pyrazol-1-ylethyl)propan-2-amine
CID 61491585
1-pyrazol-1-yl-N-(2-pyridin-3-ylethyl)propan-2-amine
CID 63264733
N',N'-diethyl-N-(1-pyrazol-1-ylpropan-2-yl)ethane-1,2-diamine
CID 61462605
2-methyl-3-(1-pyrazol-1-ylpropan-2-ylamino)propanoic acid
CID 61462644
N-[(4-fluorophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435020
N-[[4-(2-methylpropyl)phenyl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 78960327
N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435056
N-[(1-methylpyrrol-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 66398766
1-pyrazol-1-yl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051559

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine (CID 81429664) is (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine is CC(Cn1cccn1)NC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine?
The InChIKey is HDFWEAPVVIYUTH-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H16ClN3/c1-10(12-6-3-2-5-11)9-14-8-4-7-13-14/h2-4,7-8,10,12H,5-6,9H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine?
(E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine has a molecular weight of 213.71 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 81429664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).