2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid

C16H21N3O2 — CID 62820285

IUPAC2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1cnn(-c2ccccc2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-4-18(16(2,3)15(20)21)11-13-10-17-19(12-13)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,20,21)
InChIKeyMZXNDUKLXDNOFY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.56
Rot. Bonds6

About 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid

2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid (PubChem CID 62820285) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
PubChem CID62820285
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1cnn(-c2ccccc2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-4-18(16(2,3)15(20)21)11-13-10-17-19(12-13)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,20,21)
InChIKeyMZXNDUKLXDNOFY-UHFFFAOYSA-N
XLogP2.56
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 154846007
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
1-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
CID 111105745
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
2-cyclopropyl-2-methyl-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 83148012
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 51075473
2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
2-(ethylamino)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 62835939

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid (CID 62820285) is 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid is CCN(Cc1cnn(-c2ccccc2)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is MZXNDUKLXDNOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-18(16(2,3)15(20)21)11-13-10-17-19(12-13)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,20,21).
What are the key properties of 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid?
2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62820285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).