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

C16H19IN4O2 — CID 166633263

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2I)CC1
InChIInChI=1S/C16H19IN4O2/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/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyXVLHWZUTEVXQPB-UHFFFAOYSA-N
MW426.26 g/mol
LogP2.66
Rot. Bonds3

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

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid (PubChem CID 166633263) has the molecular formula C16H19IN4O2 and a molecular weight of 426.26 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid
PubChem CID166633263
Molecular FormulaC16H19IN4O2
Molecular Weight426.26 g/mol
Exact Mass426.06
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2I)CC1
InChIInChI=1S/C16H19IN4O2/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/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyXVLHWZUTEVXQPB-UHFFFAOYSA-N
XLogP2.66
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid (CID 166633263) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid is Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2I)CC1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid?
The InChIKey is XVLHWZUTEVXQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN4O2/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/h3-4,9H,5-8H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid has a molecular weight of 426.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid is sourced from PubChem (CID 166633263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).