(3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one

C20H25N5O3S2 — CID 125123780

IUPAC(3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)C[C@H](c2ccsc2)n2cccc2)CC1
InChIInChI=1S/C20H25N5O3S2/c1-15-20(16(2)22-21-15)30(27,28)25-10-8-24(9-11-25)19(26)13-18(17-5-12-29-14-17)23-6-3-4-7-23/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyLSBSTNMHCYJZID-GOSISDBHSA-N
MW447.59 g/mol
LogP2.40
Rot. Bonds6

About (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one

(3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one (PubChem CID 125123780) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
PubChem CID125123780
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name(3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)C[C@H](c2ccsc2)n2cccc2)CC1
InChIInChI=1S/C20H25N5O3S2/c1-15-20(16(2)22-21-15)30(27,28)25-10-8-24(9-11-25)19(26)13-18(17-5-12-29-14-17)23-6-3-4-7-23/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyLSBSTNMHCYJZID-GOSISDBHSA-N
XLogP2.40
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
CID 128963577
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2,5-dimethylpyrrol-1-yl)ethanone
CID 110204683
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664
2-[2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568395
(3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
CID 125434109
2-(1-adamantyl)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 108568021
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 110805343
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110328653
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805349
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-1-phenylethanone
CID 110366309
[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810544
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The IUPAC name of (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one (CID 125123780) is (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one is Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)C[C@H](c2ccsc2)n2cccc2)CC1.
What is the InChIKey of (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The InChIKey is LSBSTNMHCYJZID-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-15-20(16(2)22-21-15)30(27,28)25-10-8-24(9-11-25)19(26)13-18(17-5-12-29-14-17)23-6-3-4-7-23/h3-7,12,14,18H,8-11,13H2,1-2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
(3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one has a molecular weight of 447.59 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 125123780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).