methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate

C22H23N3O3 — CID 45222272

IUPACmethyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(C)c2cnn(-c3ccccc3C)c2C)c1
InChIInChI=1S/C22H23N3O3/c1-14-8-5-6-11-20(14)25-16(3)19(13-23-25)15(2)24-21(26)17-9-7-10-18(12-17)22(27)28-4/h5-13,15H,1-4H3,(H,24,26)
InChIKeyFPQCLJFNCRTCEX-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate

methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate (PubChem CID 45222272) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate
PubChem CID45222272
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(C)c2cnn(-c3ccccc3C)c2C)c1
InChIInChI=1S/C22H23N3O3/c1-14-8-5-6-11-20(14)25-16(3)19(13-23-25)15(2)24-21(26)17-9-7-10-18(12-17)22(27)28-4/h5-13,15H,1-4H3,(H,24,26)
InChIKeyFPQCLJFNCRTCEX-UHFFFAOYSA-N
XLogP3.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[(1R)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]pyrimidine-5-carboxamide
CID 97153776
1,3-dimethyl-N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2,6-dioxopyrimidine-4-carboxamide
CID 45223694
1-ethyl-N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 42591847
1-ethyl-N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 45191349
N-[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2-methylsulfanylacetamide
CID 26332266
N-[(1R)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 25279162
6-methyl-N-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 45195420
ethyl 2,4-dimethyl-5-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 25385672
ethyl 2-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoylamino]acetate
CID 42194625
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]acetamide
CID 97128887
1-(2-fluorophenyl)-3-[(1R)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]urea
CID 42558008
N-[(1S)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]-3-morpholin-4-ylbenzamide
CID 42518205

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate (CID 45222272) is methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(C)c2cnn(-c3ccccc3C)c2C)c1.
What is the InChIKey of methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate?
The InChIKey is FPQCLJFNCRTCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-14-8-5-6-11-20(14)25-16(3)19(13-23-25)15(2)24-21(26)17-9-7-10-18(12-17)22(27)28-4/h5-13,15H,1-4H3,(H,24,26).
What are the key properties of methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate?
methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 45222272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).