(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid

C16H21N3O2 — CID 97065603

IUPAC(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-11-15(10-18(4)13(3)16(20)21)12(2)19(17-11)14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyFQLOBCZJIBNQNQ-ZDUSSCGKSA-N
MW287.36 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid

(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid (PubChem CID 97065603) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
PubChem CID97065603
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-11-15(10-18(4)13(3)16(20)21)12(2)19(17-11)14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyFQLOBCZJIBNQNQ-ZDUSSCGKSA-N
XLogP2.39
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid (CID 97065603) is (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid is Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid?
The InChIKey is FQLOBCZJIBNQNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-15(10-18(4)13(3)16(20)21)12(2)19(17-11)14-8-6-5-7-9-14/h5-9,13H,10H2,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid?
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 97065603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).