[1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

C21H28N4O4S — CID 53078829

IUPAC[1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)CC2)cc1
InChIInChI=1S/C21H28N4O4S/c1-15-19(16(2)23(3)22-15)30(27,28)25-13-11-24(12-14-25)20(26)21(9-10-21)17-5-7-18(29-4)8-6-17/h5-8H,9-14H2,1-4H3
InChIKeyQTWQRSHHPUBCIW-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.61
Rot. Bonds5

About [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone

[1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 53078829) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID53078829
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name[1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)CC2)cc1
InChIInChI=1S/C21H28N4O4S/c1-15-19(16(2)23(3)22-15)30(27,28)25-13-11-24(12-14-25)20(26)21(9-10-21)17-5-7-18(29-4)8-6-17/h5-8H,9-14H2,1-4H3
InChIKeyQTWQRSHHPUBCIW-UHFFFAOYSA-N
XLogP1.61
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 30783883
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 26203857
1-(2,5-dimethoxyphenyl)sulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684874
(2-methoxyphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078819
tert-butyl 4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carboxylate
CID 17380419
methyl 4-oxo-4-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]butanoate
CID 110817933
(2-methylphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078803
1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 53078931
3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 113198428
(2,4-dichlorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078832
1-naphthalen-2-ylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 55428799

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone (CID 53078829) is [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is COc1ccc(C2(C(=O)N3CCN(S(=O)(=O)c4c(C)nn(C)c4C)CC3)CC2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is QTWQRSHHPUBCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-15-19(16(2)23(3)22-15)30(27,28)25-13-11-24(12-14-25)20(26)21(9-10-21)17-5-7-18(29-4)8-6-17/h5-8H,9-14H2,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone?
[1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 432.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)cyclopropyl]-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 53078829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).