4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid

C22H24N4O2 — CID 74237702

IUPAC4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(-n2cccn2)c(CN2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-17-3-8-21(26-10-2-9-23-26)19(15-17)16-24-11-13-25(14-12-24)20-6-4-18(5-7-20)22(27)28/h2-10,15H,11-14,16H2,1H3,(H,27,28)
InChIKeyDVPKGJYKLJJXTD-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.20
Rot. Bonds5

About 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid

4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid (PubChem CID 74237702) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid
PubChem CID74237702
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(-n2cccn2)c(CN2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C22H24N4O2/c1-17-3-8-21(26-10-2-9-23-26)19(15-17)16-24-11-13-25(14-12-24)20-6-4-18(5-7-20)22(27)28/h2-10,15H,11-14,16H2,1H3,(H,27,28)
InChIKeyDVPKGJYKLJJXTD-UHFFFAOYSA-N
XLogP3.20
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 42216536
ethyl 4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 91767325
2-[1-(3-methylbut-2-enyl)-4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 45197047
4-methyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 818475
2-[(2R)-4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 51901854
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-[2-(bromomethyl)-4-methylphenyl]pyrazole
CID 106765702
(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113021
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
N-[3-(4-phenylpiperazin-1-yl)propyl]-4-pyrazol-1-ylbenzamide
CID 33134748
4-methyl-N-[2-(morpholin-4-ylmethyl)phenyl]-3-pyrazol-1-ylbenzamide
CID 46968974
4-methyl-2-pyrazol-1-ylbenzamide
CID 63810394

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid (CID 74237702) is 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid is Cc1ccc(-n2cccn2)c(CN2CCN(c3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid?
The InChIKey is DVPKGJYKLJJXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-17-3-8-21(26-10-2-9-23-26)19(15-17)16-24-11-13-25(14-12-24)20-6-4-18(5-7-20)22(27)28/h2-10,15H,11-14,16H2,1H3,(H,27,28).
What are the key properties of 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid?
4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid has a molecular weight of 376.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 74237702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).