2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide

C20H29N3O2 — CID 86788749

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(C)CCc1ccccc1O
InChIInChI=1S/C20H29N3O2/c1-14(2)13-23-16(4)18(15(3)21-23)12-20(25)22(5)11-10-17-8-6-7-9-19(17)24/h6-9,14,24H,10-13H2,1-5H3
InChIKeyKBFFVGOVGWNWBJ-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.11
Rot. Bonds7

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide (PubChem CID 86788749) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide
PubChem CID86788749
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(C)CCc1ccccc1O
InChIInChI=1S/C20H29N3O2/c1-14(2)13-23-16(4)18(15(3)21-23)12-20(25)22(5)11-10-17-8-6-7-9-19(17)24/h6-9,14,24H,10-13H2,1-5H3
InChIKeyKBFFVGOVGWNWBJ-UHFFFAOYSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethyl-N-(2-methylphenyl)propanamide
CID 52564198
2-[2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]phenyl]acetic acid
CID 119218316
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 134061320
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylethyl)acetamide
CID 46652170
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(N-methylanilino)ethyl]propanamide
CID 31688293
(2R)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-phenylacetic acid
CID 119367917
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439959
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 134012980
N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 55886741
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648406
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425612
2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
CID 119196717

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide (CID 86788749) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)N(C)CCc1ccccc1O.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is KBFFVGOVGWNWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(2)13-23-16(4)18(15(3)21-23)12-20(25)22(5)11-10-17-8-6-7-9-19(17)24/h6-9,14,24H,10-13H2,1-5H3.
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 343.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 86788749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).