N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

C25H29N3O2 — CID 8944686

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1C
InChIInChI=1S/C25H29N3O2/c1-17-10-11-22(14-18(17)2)24(29)12-13-25(30)26-15-23-19(3)27-28(20(23)4)16-21-8-6-5-7-9-21/h5-11,14H,12-13,15-16H2,1-4H3,(H,26,30)
InChIKeyQJUFSGQTUXGWHJ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.44
Rot. Bonds8

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (PubChem CID 8944686) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
PubChem CID8944686
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1C
InChIInChI=1S/C25H29N3O2/c1-17-10-11-22(14-18(17)2)24(29)12-13-25(30)26-15-23-19(3)27-28(20(23)4)16-21-8-6-5-7-9-21/h5-11,14H,12-13,15-16H2,1-4H3,(H,26,30)
InChIKeyQJUFSGQTUXGWHJ-UHFFFAOYSA-N
XLogP4.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]-2-methylbenzamide
CID 8944660
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 51278295
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
4-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]pentanamide;hydrochloride
CID 120559406
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17499817
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 24516304
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[benzyl(ethyl)amino]acetamide
CID 18129608
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide (CID 8944686) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1C.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
The InChIKey is QJUFSGQTUXGWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17-10-11-22(14-18(17)2)24(29)12-13-25(30)26-15-23-19(3)27-28(20(23)4)16-21-8-6-5-7-9-21/h5-11,14H,12-13,15-16H2,1-4H3,(H,26,30).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide has a molecular weight of 403.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 8944686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).