1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine

C12H22ClN3 — CID 105046403

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
SMILESCCCCCC(NCC)c1c(Cl)cnn1C
InChIInChI=1S/C12H22ClN3/c1-4-6-7-8-11(14-5-2)12-10(13)9-15-16(12)3/h9,11,14H,4-8H2,1-3H3
InChIKeyFNLXOJGNTBJWIL-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.30
Rot. Bonds7

About 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine

1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine (PubChem CID 105046403) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
PubChem CID105046403
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
SMILESCCCCCC(NCC)c1c(Cl)cnn1C
InChIInChI=1S/C12H22ClN3/c1-4-6-7-8-11(14-5-2)12-10(13)9-15-16(12)3/h9,11,14H,4-8H2,1-3H3
InChIKeyFNLXOJGNTBJWIL-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.30
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

1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethylnonan-1-amine
CID 105040884
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyloctan-1-amine
CID 105040888
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 114658003
N-ethyl-1-(4-methoxy-1-methylpyrazol-5-yl)hexan-1-amine
CID 105046940
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylheptan-1-amine
CID 105054478
1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine
CID 105186139
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethylpentan-1-amine
CID 114657465
1-(4-chloro-1-methylpyrazol-5-yl)decan-1-ol
CID 115836696
1-(4-chloro-1-methylpyrazol-5-yl)nonan-1-ol
CID 115836753
1-(4-chloro-1-methylpyrazol-5-yl)heptan-1-ol
CID 114635666
1-(4-chloro-1-methylpyrazol-5-yl)-2-ethoxy-N-ethylethanamine
CID 114655981
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148627

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine (CID 105046403) is 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine is CCCCCC(NCC)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine?
The InChIKey is FNLXOJGNTBJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-4-6-7-8-11(14-5-2)12-10(13)9-15-16(12)3/h9,11,14H,4-8H2,1-3H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine?
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine has a molecular weight of 243.78 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine is sourced from PubChem (CID 105046403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).