2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid

C21H23N3O3 — CID 120543564

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid
SMILESCc1cc(C)n(C(C)CC(=O)NC(C(=O)O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C21H23N3O3/c1-13-10-14(2)24(23-13)15(3)11-19(25)22-20(21(26)27)18-9-8-16-6-4-5-7-17(16)12-18/h4-10,12,15,20H,11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyROUWNQCIRNYQDQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.55
Rot. Bonds6

About 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid

2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid (PubChem CID 120543564) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid
PubChem CID120543564
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid
SMILESCc1cc(C)n(C(C)CC(=O)NC(C(=O)O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C21H23N3O3/c1-13-10-14(2)24(23-13)15(3)11-19(25)22-20(21(26)27)18-9-8-16-6-4-5-7-17(16)12-18/h4-10,12,15,20H,11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyROUWNQCIRNYQDQ-UHFFFAOYSA-N
XLogP3.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid
CID 119169990
2-(butanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543507
2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid
CID 120543464
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-2-naphthalen-2-ylethyl)propanamide
CID 75381510
2-naphthalen-2-yl-2-[(2-propan-2-ylsulfonylacetyl)amino]acetic acid
CID 120543546
2-naphthalen-2-yl-2-(pentanoylamino)acetic acid
CID 120543531
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46970910
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 8722005
N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 7444930
(3R)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693192
(3S)-N-(2,3-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693197
2-(2-methoxybutanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543590

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid (CID 120543564) is 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid is Cc1cc(C)n(C(C)CC(=O)NC(C(=O)O)c2ccc3ccccc3c2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid?
The InChIKey is ROUWNQCIRNYQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-10-14(2)24(23-13)15(3)11-19(25)22-20(21(26)27)18-9-8-16-6-4-5-7-17(16)12-18/h4-10,12,15,20H,11H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid has a molecular weight of 365.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-naphthalen-2-ylacetic acid is sourced from PubChem (CID 120543564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).