(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C26H27N4O+ — CID 9124571

IUPAC(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O/c1-27-26(31)22-15-13-20(14-16-22)17-29(2)18-23-19-30(24-11-7-4-8-12-24)28-25(23)21-9-5-3-6-10-21/h3-16,19H,17-18H2,1-2H3,(H,27,31)/p+1
InChIKeyAEEKHPWRAKMZAR-UHFFFAOYSA-O
MW411.53 g/mol
LogP3.11
Rot. Bonds7

About (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124571) has the molecular formula C26H27N4O+ and a molecular weight of 411.53 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124571
Molecular FormulaC26H27N4O+
Molecular Weight411.53 g/mol
Exact Mass411.22
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O/c1-27-26(31)22-15-13-20(14-16-22)17-29(2)18-23-19-30(24-11-7-4-8-12-24)28-25(23)21-9-5-3-6-10-21/h3-16,19H,17-18H2,1-2H3,(H,27,31)/p+1
InChIKeyAEEKHPWRAKMZAR-UHFFFAOYSA-O
XLogP3.11
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-methylazanium
CID 9437025
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
CID 8915178
[(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
4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557225
(1,3-diphenylpyrazol-4-yl)methyl-[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylazanium
CID 8914987
[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915164
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(methanesulfonamido)benzamide
CID 42116246
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
(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

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124571) is (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is AEEKHPWRAKMZAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O/c1-27-26(31)22-15-13-20(14-16-22)17-29(2)18-23-19-30(24-11-7-4-8-12-24)28-25(23)21-9-5-3-6-10-21/h3-16,19H,17-18H2,1-2H3,(H,27,31)/p+1.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 411.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).