2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid

C17H22N4O2 — CID 90507612

IUPAC2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)O)CC1
InChIInChI=1S/C17H22N4O2/c1-13-17(20-10-8-19(9-11-20)12-16(22)23)14(2)21(18-13)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,22,23)
InChIKeyQZIYXWWWUUIQFV-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.70
Rot. Bonds4

About 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid

2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid (PubChem CID 90507612) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid
PubChem CID90507612
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)O)CC1
InChIInChI=1S/C17H22N4O2/c1-13-17(20-10-8-19(9-11-20)12-16(22)23)14(2)21(18-13)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,22,23)
InChIKeyQZIYXWWWUUIQFV-UHFFFAOYSA-N
XLogP1.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid (CID 90507612) is 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid is Cc1nn(-c2ccccc2)c(C)c1N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid?
The InChIKey is QZIYXWWWUUIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-17(20-10-8-19(9-11-20)12-16(22)23)14(2)21(18-13)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid?
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid has a molecular weight of 314.39 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 90507612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).