[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C20H27N5O3S — CID 90506480

IUPAC[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H27N5O3S/c1-15-19(16(2)22-21-15)23-11-13-24(14-12-23)20(26)17-5-7-18(8-6-17)29(27,28)25-9-3-4-10-25/h5-8H,3-4,9-14H2,1-2H3,(H,21,22)
InChIKeyFTOOIZGJGLQKGK-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.77
Rot. Bonds4

About [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 90506480) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID90506480
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C20H27N5O3S/c1-15-19(16(2)22-21-15)23-11-13-24(14-12-23)20(26)17-5-7-18(8-6-17)29(27,28)25-9-3-4-10-25/h5-8H,3-4,9-14H2,1-2H3,(H,21,22)
InChIKeyFTOOIZGJGLQKGK-UHFFFAOYSA-N
XLogP1.77
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90506482
1-(4-bromophenyl)sulfonyl-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507115
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
(3,4-difluorophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506426
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 60505605
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 9228522
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 91816881
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 46455043
(3-bromophenyl)-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]methanone
CID 90506422
1-(3-chloro-2-methylphenyl)sulfonyl-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507151

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 90506480) is [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is Cc1n[nH]c(C)c1N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is FTOOIZGJGLQKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-15-19(16(2)22-21-15)23-11-13-24(14-12-23)20(26)17-5-7-18(8-6-17)29(27,28)25-9-3-4-10-25/h5-8H,3-4,9-14H2,1-2H3,(H,21,22).
What are the key properties of [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 417.54 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 90506480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).