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

C17H21FN4O2 — CID 164879160

IUPAC5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(N2CCN(c3c(C)n[nH]c3C)CC2)cc1C(=O)O
InChIInChI=1S/C17H21FN4O2/c1-10-8-14(18)15(9-13(10)17(23)24)21-4-6-22(7-5-21)16-11(2)19-20-12(16)3/h8-9H,4-7H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyBCOQZZSLRNJWFA-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.50
Rot. Bonds3

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

5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid (PubChem CID 164879160) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid
PubChem CID164879160
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid
SMILESCc1cc(F)c(N2CCN(c3c(C)n[nH]c3C)CC2)cc1C(=O)O
InChIInChI=1S/C17H21FN4O2/c1-10-8-14(18)15(9-13(10)17(23)24)21-4-6-22(7-5-21)16-11(2)19-20-12(16)3/h8-9H,4-7H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyBCOQZZSLRNJWFA-UHFFFAOYSA-N
XLogP2.50
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid (CID 164879160) is 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid is Cc1cc(F)c(N2CCN(c3c(C)n[nH]c3C)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid?
The InChIKey is BCOQZZSLRNJWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-10-8-14(18)15(9-13(10)17(23)24)21-4-6-22(7-5-21)16-11(2)19-20-12(16)3/h8-9H,4-7H2,1-3H3,(H,19,20)(H,23,24).
What are the key properties of 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid?
5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 164879160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).