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

C22H30N3O3+ — CID 155615534

IUPACethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate
SMILESCCOC(=O)c1cccc(CC)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C22H29N3O3/c1-3-17-10-8-13-19(22(27)28-4-2)21(17)23-20(26)16-24-14-9-15-25(24)18-11-6-5-7-12-18/h8-10,13-15,18H,3-7,11-12,16H2,1-2H3/p+1
InChIKeyLLGCDAAXVRYYND-UHFFFAOYSA-O
MW384.50 g/mol
LogP3.66
Rot. Bonds7

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

ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate (PubChem CID 155615534) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate
PubChem CID155615534
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Nameethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate
SMILESCCOC(=O)c1cccc(CC)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C22H29N3O3/c1-3-17-10-8-13-19(22(27)28-4-2)21(17)23-20(26)16-24-14-9-15-25(24)18-11-6-5-7-12-18/h8-10,13-15,18H,3-7,11-12,16H2,1-2H3/p+1
InChIKeyLLGCDAAXVRYYND-UHFFFAOYSA-O
XLogP3.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.66
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
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
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
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate?
The IUPAC name of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate (CID 155615534) is ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate.
What is the SMILES notation for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate?
The canonical SMILES for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate is CCOC(=O)c1cccc(CC)c1NC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate?
The InChIKey is LLGCDAAXVRYYND-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O3/c1-3-17-10-8-13-19(22(27)28-4-2)21(17)23-20(26)16-24-14-9-15-25(24)18-11-6-5-7-12-18/h8-10,13-15,18H,3-7,11-12,16H2,1-2H3/p+1.
What are the key properties of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate?
ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-ethylbenzoate has a molecular weight of 384.50 g/mol, XLogP of 3.66, 7 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-ethylbenzoate is sourced from PubChem (CID 155615534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).