3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine

C12H22ClN3 — CID 114667019

IUPAC3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1c(Cl)cnn1CC
InChIInChI=1S/C12H22ClN3/c1-5-14-8-7-12(3,4)11-10(13)9-15-16(11)6-2/h9,14H,5-8H2,1-4H3
InChIKeyJWMBIAQZSVOCRL-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.83
Rot. Bonds6

About 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine

3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine (PubChem CID 114667019) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine
PubChem CID114667019
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)(C)c1c(Cl)cnn1CC
InChIInChI=1S/C12H22ClN3/c1-5-14-8-7-12(3,4)11-10(13)9-15-16(11)6-2/h9,14H,5-8H2,1-4H3
InChIKeyJWMBIAQZSVOCRL-UHFFFAOYSA-N
XLogP2.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine (CID 114667019) is 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine is CCNCCC(C)(C)c1c(Cl)cnn1CC.
What is the InChIKey of 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is JWMBIAQZSVOCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-5-14-8-7-12(3,4)11-10(13)9-15-16(11)6-2/h9,14H,5-8H2,1-4H3.
What are the key properties of 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine?
3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 243.78 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 114667019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).