2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid

C16H21N3O2 — CID 72873742

IUPAC2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid
SMILESCc1n[nH]c(C)c1CCN(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-11-14(12(2)18-17-11)9-10-19(3)15(16(20)21)13-7-5-4-6-8-13/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyDPFWBIKLPZSWSF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid

2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid (PubChem CID 72873742) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid
PubChem CID72873742
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid
SMILESCc1n[nH]c(C)c1CCN(C)C(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-11-14(12(2)18-17-11)9-10-19(3)15(16(20)21)13-7-5-4-6-8-13/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyDPFWBIKLPZSWSF-UHFFFAOYSA-N
XLogP2.33
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]-2-(3-ethylphenyl)acetic acid
CID 97202350
(2R)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-phenylacetic acid
CID 97210749
(2S)-2-(2-chloro-6-methoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]acetic acid
CID 97207100
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-pyridin-2-ylacetamide
CID 77085816
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylquinoline-2-carboxamide
CID 77093849
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N,2-dimethyl-N-(2-phenylethyl)propanamide
CID 71867002
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110444644
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1-benzofuran-2-carboxamide
CID 29096537
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(S)-phenyl(pyridin-2-yl)methyl]acetamide
CID 124888794
2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-phenylacetic acid
CID 79387422
3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylsulfamoyl]-N,N-dimethylbenzamide
CID 74242520
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetic acid
CID 43526412

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid (CID 72873742) is 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid is Cc1n[nH]c(C)c1CCN(C)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid?
The InChIKey is DPFWBIKLPZSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-14(12(2)18-17-11)9-10-19(3)15(16(20)21)13-7-5-4-6-8-13/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,20,21).
What are the key properties of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid?
2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]-2-phenylacetic acid is sourced from PubChem (CID 72873742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).