[(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium

C12H16N3+ — CID 7219711

IUPAC[(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium
SMILESCc1n[nH]c(C)c1[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C12H15N3/c1-8-11(9(2)15-14-8)12(13)10-6-4-3-5-7-10/h3-7,12H,13H2,1-2H3,(H,14,15)/p+1/t12-/m0/s1
InChIKeyCGCLUEUNHMVTPB-LBPRGKRZSA-O
MW202.28 g/mol
LogP1.36
Rot. Bonds2

About [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium

[(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium (PubChem CID 7219711) has the molecular formula C12H16N3+ and a molecular weight of 202.28 g/mol. Its IUPAC name is [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium.

Molecular Properties

Compound Name[(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium
PubChem CID7219711
Molecular FormulaC12H16N3+
Molecular Weight202.28 g/mol
Exact Mass202.13
IUPAC Name[(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium
SMILESCc1n[nH]c(C)c1[C@@H]([NH3+])c1ccccc1
InChIInChI=1S/C12H15N3/c1-8-11(9(2)15-14-8)12(13)10-6-4-3-5-7-10/h3-7,12H,13H2,1-2H3,(H,14,15)/p+1/t12-/m0/s1
InChIKeyCGCLUEUNHMVTPB-LBPRGKRZSA-O
XLogP1.36
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]acetamide
CID 102030501
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 43685440
[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 7127648
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 51467588
3,5-dimethyl-N-[phenyl(pyridin-2-yl)methyl]-1H-pyrazol-4-amine
CID 43547339
2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid
CID 72873742
[benzotriazol-1-yl-(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-trimethylsilane
CID 10063342
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-fluoroanilino)acetonitrile
CID 64975375
3-(5-methyl-3-phenyl-1H-pyrazol-4-yl)-3-phenylpropanamide
CID 174504188
N-(2-hydroxy-1-phenylethyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 55159643
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110444644
(2R)-1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 97149522

Frequently Asked Questions

What is the IUPAC name of [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium?
The IUPAC name of [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium (CID 7219711) is [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium.
What is the SMILES notation for [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium?
The canonical SMILES for [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium is Cc1n[nH]c(C)c1[C@@H]([NH3+])c1ccccc1.
What is the InChIKey of [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium?
The InChIKey is CGCLUEUNHMVTPB-LBPRGKRZSA-O. The full InChI is InChI=1S/C12H15N3/c1-8-11(9(2)15-14-8)12(13)10-6-4-3-5-7-10/h3-7,12H,13H2,1-2H3,(H,14,15)/p+1/t12-/m0/s1.
What are the key properties of [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium?
[(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium has a molecular weight of 202.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(3,5-dimethyl-1H-pyrazol-4-yl)-phenylmethyl]azanium is sourced from PubChem (CID 7219711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).