4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid

C17H18F2N4O3 — CID 19496196

IUPAC4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)c1C(=O)O
InChIInChI=1S/C17H18F2N4O3/c1-21-15(17(25)26)12(9-20-21)16(24)23-7-5-22(6-8-23)10-11-3-2-4-13(18)14(11)19/h2-4,9H,5-8,10H2,1H3,(H,25,26)
InChIKeyXTXMBELPDHGUCC-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.35
Rot. Bonds4

About 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid

4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496196) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496196
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)c1C(=O)O
InChIInChI=1S/C17H18F2N4O3/c1-21-15(17(25)26)12(9-20-21)16(24)23-7-5-22(6-8-23)10-11-3-2-4-13(18)14(11)19/h2-4,9H,5-8,10H2,1H3,(H,25,26)
InChIKeyXTXMBELPDHGUCC-UHFFFAOYSA-N
XLogP1.35
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 19292997
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 4866610
5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095767
(4-chloro-1H-pyrazol-5-yl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514719
1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19504984
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515184
(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292850
1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
CID 19623779
5-[4-[2-(2,3-difluorophenyl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 91778169
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536413
3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471293
1-[(2,3-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124386

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid (CID 19496196) is 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)c1C(=O)O.
What is the InChIKey of 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is XTXMBELPDHGUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c1-21-15(17(25)26)12(9-20-21)16(24)23-7-5-22(6-8-23)10-11-3-2-4-13(18)14(11)19/h2-4,9H,5-8,10H2,1H3,(H,25,26).
What are the key properties of 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid?
4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).