[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium

C22H26N5O2+ — CID 9436761

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H25N5O2/c1-15-20(16(2)27(25-15)19-7-5-4-6-8-19)13-26(3)14-21(28)24-18-11-9-17(10-12-18)22(23)29/h4-12H,13-14H2,1-3H3,(H2,23,29)(H,24,28)/p+1
InChIKeyPRJFNDYIUBANOB-UHFFFAOYSA-O
MW392.48 g/mol
LogP1.24
Rot. Bonds7

About [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium

[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (PubChem CID 9436761) has the molecular formula C22H26N5O2+ and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
PubChem CID9436761
Molecular FormulaC22H26N5O2+
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C22H25N5O2/c1-15-20(16(2)27(25-15)19-7-5-4-6-8-19)13-26(3)14-21(28)24-18-11-9-17(10-12-18)22(23)29/h4-12H,13-14H2,1-3H3,(H2,23,29)(H,24,28)/p+1
InChIKeyPRJFNDYIUBANOB-UHFFFAOYSA-O
XLogP1.24
TPSA94.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9206029
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8749978
[2-(2,3-dichloroanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
CID 9436771
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-methylazanium
CID 9436851
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 11932706
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8538817
4-[[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]amino]benzamide
CID 90507570
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 86865590
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9436801
N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 9436790
4-[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]benzamide
CID 84760316

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (CID 9436761) is [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is Cc1nn(-c2ccccc2)c(C)c1C[NH+](C)CC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The InChIKey is PRJFNDYIUBANOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O2/c1-15-20(16(2)27(25-15)19-7-5-4-6-8-19)13-26(3)14-21(28)24-18-11-9-17(10-12-18)22(23)29/h4-12H,13-14H2,1-3H3,(H2,23,29)(H,24,28)/p+1.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
[2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium has a molecular weight of 392.48 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9436761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).