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

C16H19ClN4O2 — CID 164879180

IUPAC4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C16H19ClN4O2/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)
InChIKeyHSSORIGMNUFCNX-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.70
Rot. Bonds3

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

4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid (PubChem CID 164879180) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
PubChem CID164879180
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C16H19ClN4O2/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)
InChIKeyHSSORIGMNUFCNX-UHFFFAOYSA-N
XLogP2.70
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid (CID 164879180) is 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid is Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid?
The InChIKey is HSSORIGMNUFCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/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 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid?
4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid has a molecular weight of 334.81 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 164879180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).