methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate

C22H22N4O4 — CID 51998847

IUPACmethyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate
SMILESCCC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C(=O)OC)c2)nn1-c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-4-20(27)24-19-13-18(25-26(19)16-8-6-5-7-9-16)21(28)23-15-11-10-14(2)17(12-15)22(29)30-3/h5-13H,4H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyZPMJWNWDRBZJEV-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate

methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate (PubChem CID 51998847) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate
PubChem CID51998847
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Namemethyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate
SMILESCCC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C(=O)OC)c2)nn1-c1ccccc1
InChIInChI=1S/C22H22N4O4/c1-4-20(27)24-19-13-18(25-26(19)16-8-6-5-7-9-16)21(28)23-15-11-10-14(2)17(12-15)22(29)30-3/h5-13H,4H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyZPMJWNWDRBZJEV-UHFFFAOYSA-N
XLogP3.57
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(phenoxymethyl)phenyl]-1-phenyl-5-(propanoylamino)pyrazole-3-carboxamide
CID 51998872
ethyl 4-[(5-acetamido-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 51999347
N-naphthalen-1-yl-1-phenyl-5-(propanoylamino)pyrazole-3-carboxamide
CID 51998761
N-(3,5-dimethyl-1,2-thiazol-4-yl)-1-phenyl-5-(propanoylamino)pyrazole-3-carboxamide
CID 51998925
ethyl 5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 23630616
5-(cyclopropanecarbonylamino)-N-(4-ethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 51998569
2-O-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505614
methyl 2-chloro-5-[(6-methyl-4-oxo-1-phenylpyridazine-3-carbonyl)amino]benzoate
CID 34161619
N-[3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1-phenylpyrazol-5-yl]propanamide
CID 51998908
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
CID 134003458
propyl 4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 55755392
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate (CID 51998847) is methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate is CCC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C(=O)OC)c2)nn1-c1ccccc1.
What is the InChIKey of methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate?
The InChIKey is ZPMJWNWDRBZJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-4-20(27)24-19-13-18(25-26(19)16-8-6-5-7-9-16)21(28)23-15-11-10-14(2)17(12-15)22(29)30-3/h5-13H,4H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate?
methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate has a molecular weight of 406.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[1-phenyl-5-(propanoylamino)pyrazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 51998847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).