3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate

C15H21N3O2 — CID 153352780

IUPAC3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate
SMILESCOC(=O)CCN.Cc1n[nH]c(C)c1-c1ccccc1
InChIInChI=1S/C11H12N2.C4H9NO2/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10;1-7-4(6)2-3-5/h3-7H,1-2H3,(H,12,13);2-3,5H2,1H3
InChIKeyKKRIQLVNJULFBR-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.20
Rot. Bonds3

About 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate

3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate (PubChem CID 153352780) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate.

Molecular Properties

Compound Name3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate
PubChem CID153352780
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate
SMILESCOC(=O)CCN.Cc1n[nH]c(C)c1-c1ccccc1
InChIInChI=1S/C11H12N2.C4H9NO2/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10;1-7-4(6)2-3-5/h3-7H,1-2H3,(H,12,13);2-3,5H2,1H3
InChIKeyKKRIQLVNJULFBR-UHFFFAOYSA-N
XLogP2.20
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethanamine
CID 82039739
methyl 3-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)propanoate
CID 67578158
[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanamine
CID 82506261
2-[2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]ethyl]-5-phenylpentanoic acid
CID 68653691
methyl 2-aminoacetate;bis(methyl 3-aminopropanoate);phenyl 2-aminoacetate
CID 157086326
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
3-(3,5-dimethyl-1H-pyrazol-4-yl)phenol
CID 164885092
(2S)-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820399
3-amino-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propanamide
CID 110460201
1-O-methyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] butanedioate
CID 19132591
3-bromo-5-methyl-4-phenyl-1H-pyrazole
CID 67384969
2-(2-chloro-4-methoxyphenyl)-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)acetamide
CID 53198503

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate?
The IUPAC name of 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate (CID 153352780) is 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate.
What is the SMILES notation for 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate?
The canonical SMILES for 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate is COC(=O)CCN.Cc1n[nH]c(C)c1-c1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate?
The InChIKey is KKRIQLVNJULFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C4H9NO2/c1-8-11(9(2)13-12-8)10-6-4-3-5-7-10;1-7-4(6)2-3-5/h3-7H,1-2H3,(H,12,13);2-3,5H2,1H3.
What are the key properties of 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate?
3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate has a molecular weight of 275.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-phenyl-1H-pyrazole;methyl 3-aminopropanoate is sourced from PubChem (CID 153352780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).