N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide

C20H26N4O — CID 56753509

IUPACN-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide
SMILESC=Cn1cc(CN2CCC(CNC(=O)c3cccc(C)c3C)C2)cn1
InChIInChI=1S/C20H26N4O/c1-4-24-14-18(11-22-24)13-23-9-8-17(12-23)10-21-20(25)19-7-5-6-15(2)16(19)3/h4-7,11,14,17H,1,8-10,12-13H2,2-3H3,(H,21,25)
InChIKeyMGVIIYYMJQAWKA-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.85
Rot. Bonds6

About N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide

N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide (PubChem CID 56753509) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide
PubChem CID56753509
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide
SMILESC=Cn1cc(CN2CCC(CNC(=O)c3cccc(C)c3C)C2)cn1
InChIInChI=1S/C20H26N4O/c1-4-24-14-18(11-22-24)13-23-9-8-17(12-23)10-21-20(25)19-7-5-6-15(2)16(19)3/h4-7,11,14,17H,1,8-10,12-13H2,2-3H3,(H,21,25)
InChIKeyMGVIIYYMJQAWKA-UHFFFAOYSA-N
XLogP2.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95216743
1-cyclopentyl-3-[[(3R)-1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95204025
2-methyl-N-[[(3S)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 95216925
N-[[(3S)-1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]-5-methylpyridine-3-carboxamide
CID 95216045
N-[[(3S)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 42216008
2,3-dimethyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]benzamide
CID 122159096
N-[(4-hydroxycyclohexyl)methyl]-2,3-dimethylbenzamide
CID 106123854
2,4-dimethyl-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 95199376
N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(methylamino)benzamide
CID 95193324
5-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 118778620
2,6-dimethyl-N-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 97227448
2,3-dimethyl-N-[[3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]benzamide
CID 128971505

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide (CID 56753509) is N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide is C=Cn1cc(CN2CCC(CNC(=O)c3cccc(C)c3C)C2)cn1.
What is the InChIKey of N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide?
The InChIKey is MGVIIYYMJQAWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-4-24-14-18(11-22-24)13-23-9-8-17(12-23)10-21-20(25)19-7-5-6-15(2)16(19)3/h4-7,11,14,17H,1,8-10,12-13H2,2-3H3,(H,21,25).
What are the key properties of N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide?
N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide has a molecular weight of 338.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 56753509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).