[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium

C21H23N4+ — CID 8915213

IUPAC[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
SMILESC[C@@H](C#N)C[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H22N4/c1-17(13-22)14-24(2)15-19-16-25(20-11-7-4-8-12-20)23-21(19)18-9-5-3-6-10-18/h3-12,16-17H,14-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyHRRNXCIWXHZNIR-KRWDZBQOSA-O
MW331.44 g/mol
LogP2.71
Rot. Bonds6

About [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium

[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium (PubChem CID 8915213) has the molecular formula C21H23N4+ and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
PubChem CID8915213
Molecular FormulaC21H23N4+
Molecular Weight331.44 g/mol
Exact Mass331.19
IUPAC Name[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
SMILESC[C@@H](C#N)C[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H22N4/c1-17(13-22)14-24(2)15-19-16-25(20-11-7-4-8-12-20)23-21(19)18-9-5-3-6-10-18/h3-12,16-17H,14-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyHRRNXCIWXHZNIR-KRWDZBQOSA-O
XLogP2.71
TPSA46.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915164
3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
CID 8915178
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124571
(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-methylazanium
CID 9437025
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264
(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
(1,3-diphenylpyrazol-4-yl)methyl-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium
CID 8914987
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
[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 [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
The IUPAC name of [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium (CID 8915213) is [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium.
What is the SMILES notation for [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
The canonical SMILES for [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium is C[C@@H](C#N)C[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
The InChIKey is HRRNXCIWXHZNIR-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H22N4/c1-17(13-22)14-24(2)15-19-16-25(20-11-7-4-8-12-20)23-21(19)18-9-5-3-6-10-18/h3-12,16-17H,14-15H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium?
[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium has a molecular weight of 331.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium is sourced from PubChem (CID 8915213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).