1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid

C20H27N3O4 — CID 120629288

IUPAC1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCC(C)CC(C)OCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-15(3)27-10-8-19(24)21-13-16-5-4-6-17(12-16)23-9-7-18(22-23)20(25)26/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyYGPFLXLVCGVCNU-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.03
Rot. Bonds10

About 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629288) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629288
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
SMILESCC(C)CC(C)OCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C20H27N3O4/c1-14(2)11-15(3)27-10-8-19(24)21-13-16-5-4-6-17(12-16)23-9-7-18(22-23)20(25)26/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyYGPFLXLVCGVCNU-UHFFFAOYSA-N
XLogP3.03
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957
1-[3-[[(2-pentoxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630128
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562
1-[3-[[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630057
1-[3-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629373
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644
1-[3-[[(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629527

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629288) is 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid is CC(C)CC(C)OCCC(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is YGPFLXLVCGVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-14(2)11-15(3)27-10-8-19(24)21-13-16-5-4-6-17(12-16)23-9-7-18(22-23)20(25)26/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(4-methylpentan-2-yloxy)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).