2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid

C22H21N3O5 — CID 2740659

IUPAC2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C
InChIInChI=1S/C22H21N3O5/c1-4-30-22(29)19-13(2)24-25(14(19)3)16-11-9-15(10-12-16)23-20(26)17-7-5-6-8-18(17)21(27)28/h5-12H,4H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyQFVRMIVGNSHJDB-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.62
Rot. Bonds6

About 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid

2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid (PubChem CID 2740659) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
PubChem CID2740659
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C
InChIInChI=1S/C22H21N3O5/c1-4-30-22(29)19-13(2)24-25(14(19)3)16-11-9-15(10-12-16)23-20(26)17-7-5-6-8-18(17)21(27)28/h5-12H,4H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyQFVRMIVGNSHJDB-UHFFFAOYSA-N
XLogP3.62
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)anilino]-4-oxobutanoic acid
CID 2740661
ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 59808008
ethyl 3,5-dimethyl-1-[4-[(4-methylthiadiazole-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 2740655
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
ethyl 5-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)carbamoyl]pyrazole-3-carboxylate
CID 134090109
ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 44762409
ethyl 5-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477715
2-[[2-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]benzoate
CID 7211176
ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 44762380
(4-acetamidophenyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 51868857
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid (CID 2740659) is 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C.
What is the InChIKey of 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid?
The InChIKey is QFVRMIVGNSHJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-30-22(29)19-13(2)24-25(14(19)3)16-11-9-15(10-12-16)23-20(26)17-7-5-6-8-18(17)21(27)28/h5-12H,4H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid?
2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid has a molecular weight of 407.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2740659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).