methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate

C23H25N3O3 — CID 134397343

IUPACmethyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)nn1-c1ccc(CNC(=O)CCc2ccccc2)c(C)c1
InChIInChI=1S/C23H25N3O3/c1-16-13-20(26-21(23(28)29-3)14-17(2)25-26)11-10-19(16)15-24-22(27)12-9-18-7-5-4-6-8-18/h4-8,10-11,13-14H,9,12,15H2,1-3H3,(H,24,27)
InChIKeyRSSQVNRSBIKGLJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.52
Rot. Bonds7

About methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate

methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate (PubChem CID 134397343) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate
PubChem CID134397343
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)nn1-c1ccc(CNC(=O)CCc2ccccc2)c(C)c1
InChIInChI=1S/C23H25N3O3/c1-16-13-20(26-21(23(28)29-3)14-17(2)25-26)11-10-19(16)15-24-22(27)12-9-18-7-5-4-6-8-18/h4-8,10-11,13-14H,9,12,15H2,1-3H3,(H,24,27)
InChIKeyRSSQVNRSBIKGLJ-UHFFFAOYSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
CID 142316753
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
N-[[5-(4-methoxy-3-methylphenyl)isoquinolin-8-yl]methyl]-3-phenylpropanamide
CID 7267574
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
5-methyl-2-phenyl-N-(3-phenylpropyl)pyrazole-3-carboxamide
CID 20861279
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
CID 19288572
acetic acid;methyl 2-[3-methyl-N-(methylideneamino)-4-[(3-phenylpropanoylamino)methyl]anilino]prop-2-enoate;toluene
CID 142316974
3-(2-chlorophenyl)-N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propanamide
CID 55707001
N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-phenylpropanamide
CID 19328839
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-phenylpropanamide
CID 661785
N-[(2-methoxy-4-pyridinyl)methyl]-3-phenylpropanamide
CID 18167302
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-phenylpropanamide
CID 35761342

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate (CID 134397343) is methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate is COC(=O)c1cc(C)nn1-c1ccc(CNC(=O)CCc2ccccc2)c(C)c1.
What is the InChIKey of methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is RSSQVNRSBIKGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-13-20(26-21(23(28)29-3)14-17(2)25-26)11-10-19(16)15-24-22(27)12-9-18-7-5-4-6-8-18/h4-8,10-11,13-14H,9,12,15H2,1-3H3,(H,24,27).
What are the key properties of methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate?
methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 134397343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).