(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine

C12H20ClN3 — CID 114666215

IUPAC(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine
SMILESCCCNCC/C=C/c1c(Cl)cnn1CC
InChIInChI=1S/C12H20ClN3/c1-3-8-14-9-6-5-7-12-11(13)10-15-16(12)4-2/h5,7,10,14H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyLZYNLWWOSAHKKD-FNORWQNLSA-N
MW241.77 g/mol
LogP2.96
Rot. Bonds7

About (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine

(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine (PubChem CID 114666215) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine
PubChem CID114666215
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine
SMILESCCCNCC/C=C/c1c(Cl)cnn1CC
InChIInChI=1S/C12H20ClN3/c1-3-8-14-9-6-5-7-12-11(13)10-15-16(12)4-2/h5,7,10,14H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyLZYNLWWOSAHKKD-FNORWQNLSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.96
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

(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114666220
N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine
CID 114666244
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114666268
(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine
CID 107561083
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(Z)-4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-propylpent-3-en-1-amine
CID 114666318
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine
CID 114666292
5-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propylpent-3-en-1-amine
CID 79591588
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565491
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
CID 114666209
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 114667419
4-chloro-1-ethyl-5-fluoropyrazole
CID 105429239

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine?
The IUPAC name of (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine (CID 114666215) is (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine is CCCNCC/C=C/c1c(Cl)cnn1CC.
What is the InChIKey of (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine?
The InChIKey is LZYNLWWOSAHKKD-FNORWQNLSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-3-8-14-9-6-5-7-12-11(13)10-15-16(12)4-2/h5,7,10,14H,3-4,6,8-9H2,1-2H3/b7-5+.
What are the key properties of (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine?
(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine has a molecular weight of 241.77 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 114666215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).