2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid

C22H30N4O3 — CID 154746591

IUPAC2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
SMILESCc1ccccc1-n1nc(C)c(CN(C)C2CCCCN(CC(=O)O)C2=O)c1C
InChIInChI=1S/C22H30N4O3/c1-15-9-5-6-10-19(15)26-17(3)18(16(2)23-26)13-24(4)20-11-7-8-12-25(22(20)29)14-21(27)28/h5-6,9-10,20H,7-8,11-14H2,1-4H3,(H,27,28)
InChIKeyJCWYLUHTWLIWCM-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.70
Rot. Bonds6

About 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid

2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 154746591) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
PubChem CID154746591
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
SMILESCc1ccccc1-n1nc(C)c(CN(C)C2CCCCN(CC(=O)O)C2=O)c1C
InChIInChI=1S/C22H30N4O3/c1-15-9-5-6-10-19(15)26-17(3)18(16(2)23-26)13-24(4)20-11-7-8-12-25(22(20)29)14-21(27)28/h5-6,9-10,20H,7-8,11-14H2,1-4H3,(H,27,28)
InChIKeyJCWYLUHTWLIWCM-UHFFFAOYSA-N
XLogP2.70
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid with MolForge

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Related Compounds

(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
CID 95898582
2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154744659
9-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide
CID 120987258
9-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987257
3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-1-ol
CID 110903453
(2R)-2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 119304754
(2S)-2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 119304736
(2R)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1,4-dioxane-2-carboxamide
CID 94616250
2-(3,4-dichlorophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylacetamide
CID 60574619
(3S)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]oxolan-2-one
CID 95899466
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 119751313
2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpentanamide
CID 119304756

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid (CID 154746591) is 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid is Cc1ccccc1-n1nc(C)c(CN(C)C2CCCCN(CC(=O)O)C2=O)c1C.
What is the InChIKey of 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is JCWYLUHTWLIWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-9-5-6-10-19(15)26-17(3)18(16(2)23-26)13-24(4)20-11-7-8-12-25(22(20)29)14-21(27)28/h5-6,9-10,20H,7-8,11-14H2,1-4H3,(H,27,28).
What are the key properties of 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 398.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 154746591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).