[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium

C20H21N4+ — CID 8915164

IUPAC[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
SMILESC[C@@H](C#N)[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H20N4/c1-16(13-21)23(2)14-18-15-24(19-11-7-4-8-12-19)22-20(18)17-9-5-3-6-10-17/h3-12,15-16H,14H2,1-2H3/p+1/t16-/m0/s1
InChIKeyJQUGAZUNUAQNSE-INIZCTEOSA-O
MW317.42 g/mol
LogP2.47
Rot. Bonds5

About [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium

[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium (PubChem CID 8915164) has the molecular formula C20H21N4+ and a molecular weight of 317.42 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
PubChem CID8915164
Molecular FormulaC20H21N4+
Molecular Weight317.42 g/mol
Exact Mass317.18
IUPAC Name[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
SMILESC[C@@H](C#N)[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H20N4/c1-16(13-21)23(2)14-18-15-24(19-11-7-4-8-12-19)22-20(18)17-9-5-3-6-10-17/h3-12,15-16H,14H2,1-2H3/p+1/t16-/m0/s1
InChIKeyJQUGAZUNUAQNSE-INIZCTEOSA-O
XLogP2.47
TPSA46.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915213
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124571
3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
CID 8915178
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
CID 9331807
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050268
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-methylazanium
CID 9437025
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanamine
CID 28910773
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 51110159

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
The IUPAC name of [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium (CID 8915164) is [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium.
What is the SMILES notation for [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
The canonical SMILES for [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium is C[C@@H](C#N)[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
The InChIKey is JQUGAZUNUAQNSE-INIZCTEOSA-O. The full InChI is InChI=1S/C20H20N4/c1-16(13-21)23(2)14-18-15-24(19-11-7-4-8-12-19)22-20(18)17-9-5-3-6-10-17/h3-12,15-16H,14H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium has a molecular weight of 317.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium is sourced from PubChem (CID 8915164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).