4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid

C18H18ClF3N4O3 — CID 21071137

IUPAC4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H18ClF3N4O3/c1-11-15(19)16(18(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(3-5-13)17(28)29/h2-5H,6-10H2,1H3,(H,28,29)
InChIKeyOYXOJXUTUCMKTK-UHFFFAOYSA-N
MW430.81 g/mol
LogP2.91
Rot. Bonds4

About 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid

4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid (PubChem CID 21071137) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid
PubChem CID21071137
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H18ClF3N4O3/c1-11-15(19)16(18(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(3-5-13)17(28)29/h2-5H,6-10H2,1H3,(H,28,29)
InChIKeyOYXOJXUTUCMKTK-UHFFFAOYSA-N
XLogP2.91
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid (CID 21071137) is 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid?
The InChIKey is OYXOJXUTUCMKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-11-15(19)16(18(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(3-5-13)17(28)29/h2-5H,6-10H2,1H3,(H,28,29).
What are the key properties of 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid?
4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid has a molecular weight of 430.81 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 21071137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).