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

C16H22ClN3O2 — CID 71930967

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(C)C(=O)O.Cl
InChIInChI=1S/C16H21N3O2.ClH/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);1H
InChIKeyVFHHKERSQPTPJP-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.82
Rot. Bonds5

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

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 71930967) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride
PubChem CID71930967
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(C)C(=O)O.Cl
InChIInChI=1S/C16H21N3O2.ClH/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);1H
InChIKeyVFHHKERSQPTPJP-UHFFFAOYSA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride (CID 71930967) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(C)C(=O)O.Cl.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is VFHHKERSQPTPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2.ClH/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);1H.
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 71930967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).