N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine

C12H18ClN3 — CID 114666244

IUPACN-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine
SMILESCCn1ncc(Cl)c1/C=C/CCNC1CC1
InChIInChI=1S/C12H18ClN3/c1-2-16-12(11(13)9-15-16)5-3-4-8-14-10-6-7-10/h3,5,9-10,14H,2,4,6-8H2,1H3/b5-3+
InChIKeyCBWYNUCHPBPQKD-HWKANZROSA-N
MW239.75 g/mol
LogP2.71
Rot. Bonds6

About N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine

N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine (PubChem CID 114666244) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine
PubChem CID114666244
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC NameN-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine
SMILESCCn1ncc(Cl)c1/C=C/CCNC1CC1
InChIInChI=1S/C12H18ClN3/c1-2-16-12(11(13)9-15-16)5-3-4-8-14-10-6-7-10/h3,5,9-10,14H,2,4,6-8H2,1H3/b5-3+
InChIKeyCBWYNUCHPBPQKD-HWKANZROSA-N
XLogP2.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.71
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-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine
CID 114666215
N-[4-(1-methylpyrazol-4-yl)but-3-enyl]cyclopropanamine
CID 79590615
(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114666220
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(cyclopropylamino)ethanol
CID 114665852
N-[5-(1-ethylpyrazol-4-yl)pent-3-enyl]cyclopropanamine
CID 79590870
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)cyclohexyl]methyl]cyclopropanamine
CID 114667254
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)cycloheptyl]methyl]cyclopropanamine
CID 114667373
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114666268
N-[5-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-methylpent-3-enyl]cyclopropanamine
CID 79606791
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
N-[3-(4-bromo-1-ethylpyrazol-5-yl)butyl]cyclopropanamine
CID 114666764
N-[5-(2,6-dichlorophenyl)pent-3-enyl]cyclopropanamine
CID 79593450

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine?
The IUPAC name of N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine (CID 114666244) is N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine?
The canonical SMILES for N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine is CCn1ncc(Cl)c1/C=C/CCNC1CC1.
What is the InChIKey of N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine?
The InChIKey is CBWYNUCHPBPQKD-HWKANZROSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-2-16-12(11(13)9-15-16)5-3-4-8-14-10-6-7-10/h3,5,9-10,14H,2,4,6-8H2,1H3/b5-3+.
What are the key properties of N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine?
N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine has a molecular weight of 239.75 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(4-chloro-1-ethylpyrazol-5-yl)but-3-enyl]cyclopropanamine is sourced from PubChem (CID 114666244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).