[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone

C23H22FN5O3S2 — CID 37393924

IUPAC[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)CC2)s1
InChIInChI=1S/C23H22FN5O3S2/c1-17-8-9-21(33-17)34(31,32)28-14-12-27(13-15-28)23(30)18-16-25-29(20-7-3-2-6-19(20)24)22(18)26-10-4-5-11-26/h2-11,16H,12-15H2,1H3
InChIKeyAJUVUEISJBBEBY-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.32
Rot. Bonds5

About [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone

[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 37393924) has the molecular formula C23H22FN5O3S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID37393924
Molecular FormulaC23H22FN5O3S2
Molecular Weight499.59 g/mol
Exact Mass499.11
IUPAC Name[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)CC2)s1
InChIInChI=1S/C23H22FN5O3S2/c1-17-8-9-21(33-17)34(31,32)28-14-12-27(13-15-28)23(30)18-16-25-29(20-7-3-2-6-19(20)24)22(18)26-10-4-5-11-26/h2-11,16H,12-15H2,1H3
InChIKeyAJUVUEISJBBEBY-UHFFFAOYSA-N
XLogP3.32
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-methyl-1-phenylpyrazol-4-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 33180759
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533740
[4-(cyclopropylmethyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 55890675
N-[1-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353910
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55577511
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 51935623
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 39699272
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
CID 110798201
4-[[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 39322161
2-[4-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55582276
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 37077198
(2,4-dichlorophenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 33049140

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 37393924) is [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4ccccc4F)c3-n3cccc3)CC2)s1.
What is the InChIKey of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is AJUVUEISJBBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S2/c1-17-8-9-21(33-17)34(31,32)28-14-12-27(13-15-28)23(30)18-16-25-29(20-7-3-2-6-19(20)24)22(18)26-10-4-5-11-26/h2-11,16H,12-15H2,1H3.
What are the key properties of [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 499.59 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 37393924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).