(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

C23H27N4O3+ — CID 8792131

IUPAC(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-3-26(17-21(28)24-23(29)30-4-2)15-19-16-27(20-13-9-6-10-14-20)25-22(19)18-11-7-5-8-12-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,24,28,29)/p+1
InChIKeyKHRZUQPHDAEVND-UHFFFAOYSA-O
MW407.49 g/mol
LogP2.22
Rot. Bonds8

About (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (PubChem CID 8792131) has the molecular formula C23H27N4O3+ and a molecular weight of 407.49 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
PubChem CID8792131
Molecular FormulaC23H27N4O3+
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-3-26(17-21(28)24-23(29)30-4-2)15-19-16-27(20-13-9-6-10-14-20)25-22(19)18-11-7-5-8-12-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,24,28,29)/p+1
InChIKeyKHRZUQPHDAEVND-UHFFFAOYSA-O
XLogP2.22
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethylcarbamoylamino)-2-oxoethyl]-methylazanium
CID 9437025
ethyl N-[2-[[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetyl]amino]ethyl]carbamate
CID 56557496
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
[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
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
3-[(1,3-diphenylpyrazol-4-yl)methyl-methylazaniumyl]propane-1-sulfonate
CID 8915178
2-[(1,3-diphenylpyrazol-4-yl)methyl-ethylamino]-N-ethylacetamide
CID 8683016
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124571
2-(4-acetylphenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 24606878
N'-[(1,3-diphenylpyrazol-4-yl)methyl]-N'-methyl-N-propylbutanediamide
CID 56538169

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (CID 8792131) is (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is CCOC(=O)NC(=O)C[NH+](CC)Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is KHRZUQPHDAEVND-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3/c1-3-26(17-21(28)24-23(29)30-4-2)15-19-16-27(20-13-9-6-10-14-20)25-22(19)18-11-7-5-8-12-18/h5-14,16H,3-4,15,17H2,1-2H3,(H,24,28,29)/p+1.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
(1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 407.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8792131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).