[4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C24H22FN5O3 — CID 20915570

IUPAC[4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H22FN5O3/c1-17-21(24(32)29-14-12-28(13-15-29)23(31)20-5-4-16-33-20)22(27-10-2-3-11-27)30(26-17)19-8-6-18(25)7-9-19/h2-11,16H,12-15H2,1H3
InChIKeyZWFOLIQMNQIDNF-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.30
Rot. Bonds4

About [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 20915570) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID20915570
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name[4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C24H22FN5O3/c1-17-21(24(32)29-14-12-28(13-15-29)23(31)20-5-4-16-33-20)22(27-10-2-3-11-27)30(26-17)19-8-6-18(25)7-9-19/h2-11,16H,12-15H2,1H3
InChIKeyZWFOLIQMNQIDNF-UHFFFAOYSA-N
XLogP3.30
TPSA76.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 20915570) is [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is ZWFOLIQMNQIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-17-21(24(32)29-14-12-28(13-15-29)23(31)20-5-4-16-33-20)22(27-10-2-3-11-27)30(26-17)19-8-6-18(25)7-9-19/h2-11,16H,12-15H2,1H3.
What are the key properties of [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 447.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)-3-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 20915570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).