3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid

C18H22N4O4 — CID 19498459

IUPAC3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(CN2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C18H22N4O4/c1-20-12-15(18(24)25)16(19-20)17(23)22-9-7-21(8-10-22)11-13-3-5-14(26-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,24,25)
InChIKeyYYADCNAPKDXHQR-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.08
Rot. Bonds5

About 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid

3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498459) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19498459
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(CN2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C18H22N4O4/c1-20-12-15(18(24)25)16(19-20)17(23)22-9-7-21(8-10-22)11-13-3-5-14(26-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,24,25)
InChIKeyYYADCNAPKDXHQR-UHFFFAOYSA-N
XLogP1.08
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19498274
1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 19498665
(4-benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31594710
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid (CID 19498459) is 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid is COc1ccc(CN2CCN(C(=O)c3nn(C)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is YYADCNAPKDXHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-20-12-15(18(24)25)16(19-20)17(23)22-9-7-21(8-10-22)11-13-3-5-14(26-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid?
3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).