ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide

C21H28BrN3O3 — CID 158875148

IUPACethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1.[Br-]
InChIInChI=1S/C21H27N3O3.BrH/c1-3-27-21(26)18-12-7-9-16(2)20(18)22-19(25)15-23-13-8-14-24(23)17-10-5-4-6-11-17;/h7-9,12-14,17H,3-6,10-11,15H2,1-2H3;1H
InChIKeyOEBGVQBLSMNKLY-UHFFFAOYSA-N
MW450.38 g/mol
LogP0.41
Rot. Bonds6

About ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide

ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide (PubChem CID 158875148) has the molecular formula C21H28BrN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide.

Molecular Properties

Compound Nameethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide
PubChem CID158875148
Molecular FormulaC21H28BrN3O3
Molecular Weight450.38 g/mol
Exact Mass449.13
IUPAC Nameethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1.[Br-]
InChIInChI=1S/C21H27N3O3.BrH/c1-3-27-21(26)18-12-7-9-16(2)20(18)22-19(25)15-23-13-8-14-24(23)17-10-5-4-6-11-17;/h7-9,12-14,17H,3-6,10-11,15H2,1-2H3;1H
InChIKeyOEBGVQBLSMNKLY-UHFFFAOYSA-N
XLogP0.41
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
(S)-2-amino-N-(3-(1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-3-yl)benzyl)propanamide
CID 44574309
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
methyl 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386
2-[[(4-Methyl-1-pyrazolyl)-oxomethyl]amino]benzoic acid methyl ester
CID 971039
methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate
CID 2206454
methyl 2-({[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydroisoxazol-5-yl]carbonyl}amino)benzoate
CID 3238045
Ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5307715
methyl 2-{[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)acetyl]amino}benzoate
CID 5308797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide?
The IUPAC name of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide (CID 158875148) is ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide.
What is the SMILES notation for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide?
The canonical SMILES for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide is CCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1.[Br-].
What is the InChIKey of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide?
The InChIKey is OEBGVQBLSMNKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.BrH/c1-3-27-21(26)18-12-7-9-16(2)20(18)22-19(25)15-23-13-8-14-24(23)17-10-5-4-6-11-17;/h7-9,12-14,17H,3-6,10-11,15H2,1-2H3;1H.
What are the key properties of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide?
ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide has a molecular weight of 450.38 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate bromide is sourced from PubChem (CID 158875148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).