tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide

C23H33BrN3O3+ — CID 158129448

IUPACtert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide
SMILESBr.Cc1cccc(C(=O)OC(C)(C)C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C23H31N3O3.BrH/c1-17-10-8-13-19(22(28)29-23(2,3)4)21(17)24-20(27)16-25-14-9-15-26(25)18-11-6-5-7-12-18;/h8-10,13-15,18H,5-7,11-12,16H2,1-4H3;1H/p+1
InChIKeyNVPMZGNPZWBBLX-UHFFFAOYSA-O
MW479.44 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide

tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide (PubChem CID 158129448) has the molecular formula C23H33BrN3O3+ and a molecular weight of 479.44 g/mol. Its IUPAC name is tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide.

Molecular Properties

Compound Nametert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide
PubChem CID158129448
Molecular FormulaC23H33BrN3O3+
Molecular Weight479.44 g/mol
Exact Mass478.17
IUPAC Nametert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide
SMILESBr.Cc1cccc(C(=O)OC(C)(C)C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C23H31N3O3.BrH/c1-17-10-8-13-19(22(28)29-23(2,3)4)21(17)24-20(27)16-25-14-9-15-26(25)18-11-6-5-7-12-18;/h8-10,13-15,18H,5-7,11-12,16H2,1-4H3;1H/p+1
InChIKeyNVPMZGNPZWBBLX-UHFFFAOYSA-O
XLogP4.76
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950
methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate
CID 2206454
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
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
2-(3-(1-phenyl-1H-pyrazol-4-yl)propanamido)benzoicacid
CID 46890164
2-(1-amino-3-phenylmethoxypropyl)-6-(1-methylpyrazol-4-yl)-3H-quinazolin-4-one
CID 168292856
2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 572920
dimethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}terephthalate
CID 3243666
Methyl 2-[(4-bromo-2-methylpyrazole-3-carbonyl)amino]benzoate
CID 5048348
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 994072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide?
The IUPAC name of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide (CID 158129448) is tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide.
What is the SMILES notation for tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide?
The canonical SMILES for tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide is Br.Cc1cccc(C(=O)OC(C)(C)C)c1NC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide?
The InChIKey is NVPMZGNPZWBBLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3.BrH/c1-17-10-8-13-19(22(28)29-23(2,3)4)21(17)24-20(27)16-25-14-9-15-26(25)18-11-6-5-7-12-18;/h8-10,13-15,18H,5-7,11-12,16H2,1-4H3;1H/p+1.
What are the key properties of tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide?
tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide has a molecular weight of 479.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate;hydrobromide is sourced from PubChem (CID 158129448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).