(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine

C17H25N3 — CID 79001167

IUPAC(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
SMILESCCC(CC)n1ccc(CN[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C17H25N3/c1-4-17(5-2)20-12-11-16(19-20)13-18-14(3)15-9-7-6-8-10-15/h6-12,14,17-18H,4-5,13H2,1-3H3/t14-/m0/s1
InChIKeyUWHIKLIVUPTHTD-AWEZNQCLSA-N
MW271.41 g/mol
LogP4.09
Rot. Bonds7

About (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine

(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine (PubChem CID 79001167) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
PubChem CID79001167
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
SMILESCCC(CC)n1ccc(CN[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C17H25N3/c1-4-17(5-2)20-12-11-16(19-20)13-18-14(3)15-9-7-6-8-10-15/h6-12,14,17-18H,4-5,13H2,1-3H3/t14-/m0/s1
InChIKeyUWHIKLIVUPTHTD-AWEZNQCLSA-N
XLogP4.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-methylphenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81349612
(1R)-1-(3-chlorophenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81362448
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
N-ethyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-phenylethanamine
CID 64777619
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 64799716
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
1-(5-chlorothiophen-2-yl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 64800287
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]hexan-3-amine
CID 64799152
1,1-dicyclopropyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]methanamine
CID 64800483
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pent-1-yn-3-amine
CID 114161157
methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate
CID 64801059
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine (CID 79001167) is (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine is CCC(CC)n1ccc(CN[C@@H](C)c2ccccc2)n1.
What is the InChIKey of (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine?
The InChIKey is UWHIKLIVUPTHTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3/c1-4-17(5-2)20-12-11-16(19-20)13-18-14(3)15-9-7-6-8-10-15/h6-12,14,17-18H,4-5,13H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine?
(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine has a molecular weight of 271.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine is sourced from PubChem (CID 79001167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).