4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide

C25H30N4O — CID 131926858

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCc1ccc(N2CCC(CNC(=O)c3ccc(Cn4nc(C)cc4C)cc3)C2)cc1
InChIInChI=1S/C25H30N4O/c1-18-4-10-24(11-5-18)28-13-12-22(16-28)15-26-25(30)23-8-6-21(7-9-23)17-29-20(3)14-19(2)27-29/h4-11,14,22H,12-13,15-17H2,1-3H3,(H,26,30)
InChIKeyAEQVTEZPDZFZML-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.11
Rot. Bonds6

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 131926858) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID131926858
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCc1ccc(N2CCC(CNC(=O)c3ccc(Cn4nc(C)cc4C)cc3)C2)cc1
InChIInChI=1S/C25H30N4O/c1-18-4-10-24(11-5-18)28-13-12-22(16-28)15-26-25(30)23-8-6-21(7-9-23)17-29-20(3)14-19(2)27-29/h4-11,14,22H,12-13,15-17H2,1-3H3,(H,26,30)
InChIKeyAEQVTEZPDZFZML-UHFFFAOYSA-N
XLogP4.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 86902514
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538843
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125073985
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 48980515
1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
CID 125172091
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 48981331
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]benzamide
CID 48994302
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 50976410

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide (CID 131926858) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is Cc1ccc(N2CCC(CNC(=O)c3ccc(Cn4nc(C)cc4C)cc3)C2)cc1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is AEQVTEZPDZFZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-18-4-10-24(11-5-18)28-13-12-22(16-28)15-26-25(30)23-8-6-21(7-9-23)17-29-20(3)14-19(2)27-29/h4-11,14,22H,12-13,15-17H2,1-3H3,(H,26,30).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 402.54 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 131926858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).