3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine

C12H22ClN3 — CID 114667026

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1c(Cl)cnn1C
InChIInChI=1S/C12H22ClN3/c1-5-7-14-8-6-12(2,3)11-10(13)9-15-16(11)4/h9,14H,5-8H2,1-4H3
InChIKeyCKTGMOPMTDNQRP-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.74
Rot. Bonds6

About 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine

3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine (PubChem CID 114667026) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
PubChem CID114667026
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)c1c(Cl)cnn1C
InChIInChI=1S/C12H22ClN3/c1-5-7-14-8-6-12(2,3)11-10(13)9-15-16(11)4/h9,14H,5-8H2,1-4H3
InChIKeyCKTGMOPMTDNQRP-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine (CID 114667026) is 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine is CCCNCCC(C)(C)c1c(Cl)cnn1C.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is CKTGMOPMTDNQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-5-7-14-8-6-12(2,3)11-10(13)9-15-16(11)4/h9,14H,5-8H2,1-4H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 243.78 g/mol, XLogP of 2.74, 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-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 114667026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).