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

C16H21Cl2FN4O2 — CID 166630315

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1.Cl.Cl
InChIInChI=1S/C16H19FN4O2.2ClH/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);2*1H
InChIKeyUXRSSPHNQHLNAH-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.03
Rot. Bonds3

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

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride (PubChem CID 166630315) has the molecular formula C16H21Cl2FN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride
PubChem CID166630315
Molecular FormulaC16H21Cl2FN4O2
Molecular Weight391.27 g/mol
Exact Mass390.10
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride
SMILESCc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1.Cl.Cl
InChIInChI=1S/C16H19FN4O2.2ClH/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);2*1H
InChIKeyUXRSSPHNQHLNAH-UHFFFAOYSA-N
XLogP3.03
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-fluorobenzoic acid;dihydrochloride?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride (CID 166630315) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride is Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1.Cl.Cl.
What is the InChIKey of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride?
The InChIKey is UXRSSPHNQHLNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2.2ClH/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);2*1H.
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid;dihydrochloride has a molecular weight of 391.27 g/mol, XLogP of 3.03, 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-fluorobenzoic acid;dihydrochloride is sourced from PubChem (CID 166630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).