(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium

C22H27N4O+ — CID 8915264

IUPAC(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCCNC(=O)[C@H](C)[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H26N4O/c1-4-23-22(27)17(2)25(3)15-19-16-26(20-13-9-6-10-14-20)24-21(19)18-11-7-5-8-12-18/h5-14,16-17H,4,15H2,1-3H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyPOVBMPQXLYGXKK-KRWDZBQOSA-O
MW363.49 g/mol
LogP2.08
Rot. Bonds7

About (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium

(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8915264) has the molecular formula C22H27N4O+ and a molecular weight of 363.49 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
PubChem CID8915264
Molecular FormulaC22H27N4O+
Molecular Weight363.49 g/mol
Exact Mass363.22
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
SMILESCCNC(=O)[C@H](C)[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H26N4O/c1-4-23-22(27)17(2)25(3)15-19-16-26(20-13-9-6-10-14-20)24-21(19)18-11-7-5-8-12-18/h5-14,16-17H,4,15H2,1-3H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyPOVBMPQXLYGXKK-KRWDZBQOSA-O
XLogP2.08
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.08
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
[(1S)-1-cyanoethyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915164
2-[(1,3-diphenylpyrazol-4-yl)methyl-ethylamino]-N-ethylacetamide
CID 8683016
4-[(1,3-diphenylpyrazol-4-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 78818653
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
(1,3-diphenylpyrazol-4-yl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124571
[(2R)-2-cyanopropyl]-[(1,3-diphenylpyrazol-4-yl)methyl]-methylazanium
CID 8915213
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
[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
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580677
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium (CID 8915264) is (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium is CCNC(=O)[C@H](C)[NH+](C)Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is POVBMPQXLYGXKK-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H26N4O/c1-4-23-22(27)17(2)25(3)15-19-16-26(20-13-9-6-10-14-20)24-21(19)18-11-7-5-8-12-18/h5-14,16-17H,4,15H2,1-3H3,(H,23,27)/p+1/t17-/m0/s1.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium?
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 363.49 g/mol, XLogP of 2.08, 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-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8915264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).