4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine

C12H22ClN3 — CID 106122187

IUPAC4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
SMILESCC(Cl)CCCNCc1ccn(C(C)C)n1
InChIInChI=1S/C12H22ClN3/c1-10(2)16-8-6-12(15-16)9-14-7-4-5-11(3)13/h6,8,10-11,14H,4-5,7,9H2,1-3H3
InChIKeyJFMAONFLRNUJPL-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.96
Rot. Bonds7

About 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine

4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine (PubChem CID 106122187) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
PubChem CID106122187
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
SMILESCC(Cl)CCCNCc1ccn(C(C)C)n1
InChIInChI=1S/C12H22ClN3/c1-10(2)16-8-6-12(15-16)9-14-7-4-5-11(3)13/h6,8,10-11,14H,4-5,7,9H2,1-3H3
InChIKeyJFMAONFLRNUJPL-UHFFFAOYSA-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 ≤ 500243.78
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 114503659
3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 106306283
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-3-methylbutan-1-amine
CID 122168886
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
CID 122168967
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 115455618
N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64771079
N-[(1-methylpyrrol-2-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 122168776
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
N,N-dimethyl-4-[[(1-propan-2-ylpyrazol-3-yl)methylamino]methyl]aniline
CID 122168247
2,2-difluoro-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]propan-1-ol
CID 106176024
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 103969206

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine?
The IUPAC name of 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine (CID 106122187) is 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine.
What is the SMILES notation for 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine?
The canonical SMILES for 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine is CC(Cl)CCCNCc1ccn(C(C)C)n1.
What is the InChIKey of 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine?
The InChIKey is JFMAONFLRNUJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-10(2)16-8-6-12(15-16)9-14-7-4-5-11(3)13/h6,8,10-11,14H,4-5,7,9H2,1-3H3.
What are the key properties of 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine?
4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine has a molecular weight of 243.78 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 4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine is sourced from PubChem (CID 106122187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).