methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate

C20H19N3O4 — CID 26908983

IUPACmethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-13-17(19(25)23(22(13)2)16-7-5-4-6-8-16)21-18(24)14-9-11-15(12-10-14)20(26)27-3/h4-12H,1-3H3,(H,21,24)
InChIKeySWTHIPNFZMNAGK-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.52
Rot. Bonds4

About methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate

methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate (PubChem CID 26908983) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
PubChem CID26908983
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-13-17(19(25)23(22(13)2)16-7-5-4-6-8-16)21-18(24)14-9-11-15(12-10-14)20(26)27-3/h4-12H,1-3H3,(H,21,24)
InChIKeySWTHIPNFZMNAGK-UHFFFAOYSA-N
XLogP2.52
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 981598
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-ethoxy-3-methoxybenzamide
CID 26499954
4-(cyclopropylsulfamoyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 30683562
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
4-[benzenesulfonyl(methyl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 1107853
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 24664585
4-butoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzamide
CID 34237678
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate (CID 26908983) is methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate?
The InChIKey is SWTHIPNFZMNAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13-17(19(25)23(22(13)2)16-7-5-4-6-8-16)21-18(24)14-9-11-15(12-10-14)20(26)27-3/h4-12H,1-3H3,(H,21,24).
What are the key properties of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate?
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate has a molecular weight of 365.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate is sourced from PubChem (CID 26908983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).