[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate

C22H22N2O3 — CID 46658986

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cnn(Cc3ccccc3)c2)cc1C
InChIInChI=1S/C22H22N2O3/c1-15-9-10-19(11-16(15)2)21(25)17(3)27-22(26)20-12-23-24(14-20)13-18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3
InChIKeyCCQFVKXZJPVGHF-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.98
Rot. Bonds6

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate (PubChem CID 46658986) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate
PubChem CID46658986
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cnn(Cc3ccccc3)c2)cc1C
InChIInChI=1S/C22H22N2O3/c1-15-9-10-19(11-16(15)2)21(25)17(3)27-22(26)20-12-23-24(14-20)13-18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3
InChIKeyCCQFVKXZJPVGHF-UHFFFAOYSA-N
XLogP3.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658882
but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
CID 71987791
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809496
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 46793455
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355669
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33058114
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 32959360
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate (CID 46658986) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cnn(Cc3ccccc3)c2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate?
The InChIKey is CCQFVKXZJPVGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15-9-10-19(11-16(15)2)21(25)17(3)27-22(26)20-12-23-24(14-20)13-18-7-5-4-6-8-18/h4-12,14,17H,13H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 46658986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).