1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid

C16H18N4O3 — CID 135388194

IUPAC1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C16H18N4O3/c21-15(22)14-6-7-20(17-14)16(23)19-10-8-18(9-11-19)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,21,22)
InChIKeyBNEJIDHTOBSYJS-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.37
Rot. Bonds3

About 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid

1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid (PubChem CID 135388194) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
PubChem CID135388194
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C16H18N4O3/c21-15(22)14-6-7-20(17-14)16(23)19-10-8-18(9-11-19)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,21,22)
InChIKeyBNEJIDHTOBSYJS-UHFFFAOYSA-N
XLogP1.37
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384649
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1-[4-[[3-[(E)-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enyl]phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 166964775
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxamide
CID 146636810
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
CID 135384485
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[4-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid;ethane;1,1,1-trifluoroethane
CID 142482875
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-[1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506225
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135385076

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid (CID 135388194) is 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
The InChIKey is BNEJIDHTOBSYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-15(22)14-6-7-20(17-14)16(23)19-10-8-18(9-11-19)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,21,22).
What are the key properties of 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid?
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 135388194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).