(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine

C13H21N5 — CID 124594412

IUPAC(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](CCn1cccn1)NCCc1cnn(C)c1
InChIInChI=1S/C13H21N5/c1-12(5-9-18-8-3-6-15-18)14-7-4-13-10-16-17(2)11-13/h3,6,8,10-12,14H,4-5,7,9H2,1-2H3/t12-/m0/s1
InChIKeyWVMRGOPGWSEFMG-LBPRGKRZSA-N
MW247.35 g/mol
LogP1.23
Rot. Bonds7

About (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine

(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine (PubChem CID 124594412) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine
PubChem CID124594412
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](CCn1cccn1)NCCc1cnn(C)c1
InChIInChI=1S/C13H21N5/c1-12(5-9-18-8-3-6-15-18)14-7-4-13-10-16-17(2)11-13/h3,6,8,10-12,14H,4-5,7,9H2,1-2H3/t12-/m0/s1
InChIKeyWVMRGOPGWSEFMG-LBPRGKRZSA-N
XLogP1.23
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 79003445
4-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 103947686
2-[2-(1-methylpyrazol-4-yl)ethylamino]propan-1-ol
CID 103000884
5-(1-methylpyrazol-4-yl)-N-propylpentan-2-amine
CID 64504956
4-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-2-ol
CID 103001980
(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
CID 129338589
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pentan-2-amine
CID 103015314
4-(furan-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]butan-2-amine
CID 80682006
1-(1-methylimidazol-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682912
N-(4-pyrazol-1-ylbutan-2-yl)pentan-1-amine
CID 115976552
4,4,4-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]butan-2-amine
CID 115710852
5-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]amino]ethyl]-1H-1,2,4-triazol-3-amine
CID 125437408

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine (CID 124594412) is (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine is C[C@@H](CCn1cccn1)NCCc1cnn(C)c1.
What is the InChIKey of (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
The InChIKey is WVMRGOPGWSEFMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N5/c1-12(5-9-18-8-3-6-15-18)14-7-4-13-10-16-17(2)11-13/h3,6,8,10-12,14H,4-5,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine has a molecular weight of 247.35 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 124594412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).