(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine

C14H25ClN4 — CID 114666220

IUPAC(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
SMILESCCCNCC/C=C/c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C14H25ClN4/c1-4-8-16-9-6-5-7-14-13(15)12-17-19(14)11-10-18(2)3/h5,7,12,16H,4,6,8-11H2,1-3H3/b7-5+
InChIKeyNTRYKQXLXQCURE-FNORWQNLSA-N
MW284.83 g/mol
LogP2.50
Rot. Bonds9

About (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine

(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine (PubChem CID 114666220) has the molecular formula C14H25ClN4 and a molecular weight of 284.83 g/mol. Its IUPAC name is (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
PubChem CID114666220
Molecular FormulaC14H25ClN4
Molecular Weight284.83 g/mol
Exact Mass284.18
IUPAC Name(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
SMILESCCCNCC/C=C/c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C14H25ClN4/c1-4-8-16-9-6-5-7-14-13(15)12-17-19(14)11-10-18(2)3/h5,7,12,16H,4,6,8-11H2,1-3H3/b7-5+
InChIKeyNTRYKQXLXQCURE-FNORWQNLSA-N
XLogP2.50
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 52.50
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

(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine
CID 114666215
4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
CID 114640197
N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine
CID 114666244
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
CID 114662453
(Z)-4-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-propylpent-3-en-1-amine
CID 114666319
(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine
CID 114666174
N-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655933
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 114662832
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
N-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]-2-methoxyethanamine
CID 114652225
N-[1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethylsulfanylethyl]propan-1-amine
CID 114653523

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
The IUPAC name of (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine (CID 114666220) is (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
The canonical SMILES for (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine is CCCNCC/C=C/c1c(Cl)cnn1CCN(C)C.
What is the InChIKey of (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
The InChIKey is NTRYKQXLXQCURE-FNORWQNLSA-N. The full InChI is InChI=1S/C14H25ClN4/c1-4-8-16-9-6-5-7-14-13(15)12-17-19(14)11-10-18(2)3/h5,7,12,16H,4,6,8-11H2,1-3H3/b7-5+.
What are the key properties of (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine has a molecular weight of 284.83 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine is sourced from PubChem (CID 114666220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).