4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide

C23H27N3O3S — CID 56501163

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N(c3ccc(S(C)(=O)=O)cc3)C(C)C)cc2)n1
InChIInChI=1S/C23H27N3O3S/c1-16(2)26(21-10-12-22(13-11-21)30(5,28)29)23(27)20-8-6-19(7-9-20)15-25-18(4)14-17(3)24-25/h6-14,16H,15H2,1-5H3
InChIKeyCAOSGSFAHIVVNJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.01
Rot. Bonds6

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide (PubChem CID 56501163) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide
PubChem CID56501163
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)N(c3ccc(S(C)(=O)=O)cc3)C(C)C)cc2)n1
InChIInChI=1S/C23H27N3O3S/c1-16(2)26(21-10-12-22(13-11-21)30(5,28)29)23(27)20-8-6-19(7-9-20)15-25-18(4)14-17(3)24-25/h6-14,16H,15H2,1-5H3
InChIKeyCAOSGSFAHIVVNJ-UHFFFAOYSA-N
XLogP4.01
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 94028989
N-(1-aminopropan-2-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119581708
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-methylsulfonylbenzohydrazide
CID 4792234
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-methylamino]-2-methylpropanoic acid
CID 119200513
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 48981331
(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 119194190
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-ethylsulfonylphenyl)benzamide
CID 48984995
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-hydroxy-2,2-dimethylpentyl)benzamide
CID 111480687
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 95228851
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
CID 56902329
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19294390

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide (CID 56501163) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide is Cc1cc(C)n(Cc2ccc(C(=O)N(c3ccc(S(C)(=O)=O)cc3)C(C)C)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide?
The InChIKey is CAOSGSFAHIVVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16(2)26(21-10-12-22(13-11-21)30(5,28)29)23(27)20-8-6-19(7-9-20)15-25-18(4)14-17(3)24-25/h6-14,16H,15H2,1-5H3.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide has a molecular weight of 425.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-methylsulfonylphenyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 56501163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).