[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone

C27H30N4O4S — CID 90506935

IUPAC[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H30N4O4S/c1-18-26(19(2)31(28-18)20-11-16-36(33,34)17-20)29-12-14-30(15-13-29)27(32)25-21-7-3-5-9-23(21)35-24-10-6-4-8-22(24)25/h3-10,20,25H,11-17H2,1-2H3
InChIKeyLDGZNXJQYXYBBJ-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.45
Rot. Bonds3

About [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone

[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 90506935) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID90506935
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C27H30N4O4S/c1-18-26(19(2)31(28-18)20-11-16-36(33,34)17-20)29-12-14-30(15-13-29)27(32)25-21-7-3-5-9-23(21)35-24-10-6-4-8-22(24)25/h3-10,20,25H,11-17H2,1-2H3
InChIKeyLDGZNXJQYXYBBJ-UHFFFAOYSA-N
XLogP3.45
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506717
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821
3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 90506786
5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506778
3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one
CID 94659108
4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 52992895
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832
(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506860
N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
CID 90507069
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone (CID 90506935) is [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is LDGZNXJQYXYBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-18-26(19(2)31(28-18)20-11-16-36(33,34)17-20)29-12-14-30(15-13-29)27(32)25-21-7-3-5-9-23(21)35-24-10-6-4-8-22(24)25/h3-10,20,25H,11-17H2,1-2H3.
What are the key properties of [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 506.63 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 90506935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).