2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid

C18H21FN4O3 — CID 19492258

IUPAC2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCC(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H21FN4O3/c19-15-4-2-1-3-14(15)13-21-9-11-22(12-10-21)17(24)6-8-23-16(18(25)26)5-7-20-23/h1-5,7H,6,8-13H2,(H,25,26)
InChIKeyVOVLUHSWJAANTI-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.45
Rot. Bonds6

About 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19492258) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19492258
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CCC(=O)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C18H21FN4O3/c19-15-4-2-1-3-14(15)13-21-9-11-22(12-10-21)17(24)6-8-23-16(18(25)26)5-7-20-23/h1-5,7H,6,8-13H2,(H,25,26)
InChIKeyVOVLUHSWJAANTI-UHFFFAOYSA-N
XLogP1.45
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492257
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527457
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560110
[2-(difluoromethyl)pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479126
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
2-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492219
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 31113719
1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 47004901

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19492258) is 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(O)c1ccnn1CCC(=O)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is VOVLUHSWJAANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c19-15-4-2-1-3-14(15)13-21-9-11-22(12-10-21)17(24)6-8-23-16(18(25)26)5-7-20-23/h1-5,7H,6,8-13H2,(H,25,26).
What are the key properties of 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).