(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine

C12H21N3 — CID 97229982

IUPAC(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCC[C@H](CC)NCc1ccnn1C
InChIInChI=1S/C12H21N3/c1-4-6-7-11(5-2)13-10-12-8-9-14-15(12)3/h4,8-9,11,13H,1,5-7,10H2,2-3H3/t11-/m0/s1
InChIKeyKXLYCYKGWIRJAM-NSHDSACASA-N
MW207.32 g/mol
LogP2.25
Rot. Bonds7

About (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine

(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine (PubChem CID 97229982) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine
PubChem CID97229982
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine
SMILESC=CCC[C@H](CC)NCc1ccnn1C
InChIInChI=1S/C12H21N3/c1-4-6-7-11(5-2)13-10-12-8-9-14-15(12)3/h4,8-9,11,13H,1,5-7,10H2,2-3H3/t11-/m0/s1
InChIKeyKXLYCYKGWIRJAM-NSHDSACASA-N
XLogP2.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Methyl-1H-pyrazol-5-yl)methanamine
CID 7019421
1,5-Dimethylpyrazole
CID 136502
1-Ethyl-N-methyl-1H-pyrazole-5-methanamine
CID 672403
3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pentan-1-amine
CID 19616726
1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine
CID 672402
2-(5-Methyl-pyrazol-1-yl)-ethylamine
CID 3157298
3-(5-methyl-1H-pyrazol-1-yl)propan-1-amine
CID 4712135
(1-ethyl-1H-pyrazol-5-yl)methanamine
CID 1257624
1-Ethyl-1H-pyrazole-3-methanamine
CID 4715094
(1-Methylpyrazol-3-yl)methanamine
CID 7019419
methyl((1-methyl-1H-pyrazol-3-yl)methyl)amine
CID 7019424
1-Methyl-5-[(methylamino)methyl]pyrazole
CID 7019426

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
The IUPAC name of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine (CID 97229982) is (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine.
What is the SMILES notation for (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
The canonical SMILES for (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine is C=CCC[C@H](CC)NCc1ccnn1C.
What is the InChIKey of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
The InChIKey is KXLYCYKGWIRJAM-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3/c1-4-6-7-11(5-2)13-10-12-8-9-14-15(12)3/h4,8-9,11,13H,1,5-7,10H2,2-3H3/t11-/m0/s1.
What are the key properties of (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine?
(3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine has a molecular weight of 207.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-methylpyrazol-3-yl)methyl]hept-6-en-3-amine is sourced from PubChem (CID 97229982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).