methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate

C15H17N3O3 — CID 42887736

IUPACmethyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(C)n2cccn2)c1
InChIInChI=1S/C15H17N3O3/c1-10-5-6-12(15(20)21-3)9-13(10)17-14(19)11(2)18-8-4-7-16-18/h4-9,11H,1-3H3,(H,17,19)
InChIKeyNPHDRAJHHMGABJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.18
Rot. Bonds4

About methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate

methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate (PubChem CID 42887736) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate
PubChem CID42887736
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C(C)n2cccn2)c1
InChIInChI=1S/C15H17N3O3/c1-10-5-6-12(15(20)21-3)9-13(10)17-14(19)11(2)18-8-4-7-16-18/h4-9,11H,1-3H3,(H,17,19)
InChIKeyNPHDRAJHHMGABJ-UHFFFAOYSA-N
XLogP2.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-(2-pyrazol-1-ylpropanoylamino)benzoate
CID 134048539
4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoic acid
CID 43211107
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
N-(2-methoxy-5-methylphenyl)-2-pyrazol-1-ylpropanamide
CID 42949038
N-(4-chloro-2-methoxy-5-methylphenyl)-2-pyrazol-1-ylpropanamide
CID 42884870
N-(2,6-dimethylphenyl)-2-pyrazol-1-ylpropanamide
CID 47156281
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
(2R)-N-[2,4-difluoro-5-[[(2S)-2-pyrazol-1-ylpropanoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 97320876
N-(2-cyanophenyl)-2-pyrazol-1-ylpropanamide
CID 43187533
N-(6-chloro-4-methyl-3-pyridinyl)-2-pyrazol-1-ylpropanamide
CID 113262980
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
N-(4-methylphenyl)-2-pyrazol-1-ylpropanamide
CID 134060372

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate (CID 42887736) is methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate is COC(=O)c1ccc(C)c(NC(=O)C(C)n2cccn2)c1.
What is the InChIKey of methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate?
The InChIKey is NPHDRAJHHMGABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-5-6-12(15(20)21-3)9-13(10)17-14(19)11(2)18-8-4-7-16-18/h4-9,11H,1-3H3,(H,17,19).
What are the key properties of methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate?
methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoate is sourced from PubChem (CID 42887736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).