1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C18H20F2N4O3 — CID 19504984

IUPAC1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)N1CCN(Cc2cccc(F)c2F)CC1)n1cc(C(=O)O)cn1
InChIInChI=1S/C18H20F2N4O3/c1-12(24-11-14(9-21-24)18(26)27)17(25)23-7-5-22(6-8-23)10-13-3-2-4-15(19)16(13)20/h2-4,9,11-12H,5-8,10H2,1H3,(H,26,27)
InChIKeySRZIKTCHYCOMKT-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.76
Rot. Bonds5

About 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19504984) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19504984
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCC(C(=O)N1CCN(Cc2cccc(F)c2F)CC1)n1cc(C(=O)O)cn1
InChIInChI=1S/C18H20F2N4O3/c1-12(24-11-14(9-21-24)18(26)27)17(25)23-7-5-22(6-8-23)10-13-3-2-4-15(19)16(13)20/h2-4,9,11-12H,5-8,10H2,1H3,(H,26,27)
InChIKeySRZIKTCHYCOMKT-UHFFFAOYSA-N
XLogP1.76
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
CID 19536460
2-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536413
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
CID 19536591
4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
CID 19496196
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
1-[(2,3-difluorophenyl)methyl]-4-propan-2-ylpiperazine
CID 170657560
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470992
1-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622428
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449
1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
CID 130734809
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 19536190
(4-chloro-1H-pyrazol-5-yl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514719

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19504984) is 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is CC(C(=O)N1CCN(Cc2cccc(F)c2F)CC1)n1cc(C(=O)O)cn1.
What is the InChIKey of 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is SRZIKTCHYCOMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c1-12(24-11-14(9-21-24)18(26)27)17(25)23-7-5-22(6-8-23)10-13-3-2-4-15(19)16(13)20/h2-4,9,11-12H,5-8,10H2,1H3,(H,26,27).
What are the key properties of 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19504984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).