2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid

C17H20N4O4 — CID 166629341

IUPAC2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(=O)O)CC1
InChIInChI=1S/C17H20N4O4/c1-10-15(11(2)19-18-10)21-7-5-20(6-8-21)14-9-12(16(22)23)3-4-13(14)17(24)25/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,22,23)(H,24,25)
InChIKeyUZMNDEOJPFAYHS-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.75
Rot. Bonds4

About 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid

2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid (PubChem CID 166629341) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid.

Molecular Properties

Compound Name2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid
PubChem CID166629341
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(=O)O)CC1
InChIInChI=1S/C17H20N4O4/c1-10-15(11(2)19-18-10)21-7-5-20(6-8-21)14-9-12(16(22)23)3-4-13(14)17(24)25/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,22,23)(H,24,25)
InChIKeyUZMNDEOJPFAYHS-UHFFFAOYSA-N
XLogP1.75
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid?
The IUPAC name of 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid (CID 166629341) is 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid.
What is the SMILES notation for 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid?
The canonical SMILES for 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid is Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid?
The InChIKey is UZMNDEOJPFAYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10-15(11(2)19-18-10)21-7-5-20(6-8-21)14-9-12(16(22)23)3-4-13(14)17(24)25/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,22,23)(H,24,25).
What are the key properties of 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid?
2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid has a molecular weight of 344.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid is sourced from PubChem (CID 166629341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).