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

C29H28N4O2 — CID 90506717

IUPAC[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C29H28N4O2/c1-20-28(21(2)33(30-20)22-10-4-3-5-11-22)31-16-18-32(19-17-31)29(34)27-23-12-6-8-14-25(23)35-26-15-9-7-13-24(26)27/h3-15,27H,16-19H2,1-2H3
InChIKeyAYPUFYVJNQLJEE-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.08
Rot. Bonds3

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

[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 90506717) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID90506717
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C29H28N4O2/c1-20-28(21(2)33(30-20)22-10-4-3-5-11-22)31-16-18-32(19-17-31)29(34)27-23-12-6-8-14-25(23)35-26-15-9-7-13-24(26)27/h3-15,27H,16-19H2,1-2H3
InChIKeyAYPUFYVJNQLJEE-UHFFFAOYSA-N
XLogP5.08
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506732
cyclopentyl-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 90506616
[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 46600637
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506935
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]butan-1-one
CID 90506606
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 90506613
2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90507503
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
(5-bromo-3-pyridinyl)-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]methanone
CID 56764533
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 90506631
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 90506686
1-(3-bromophenyl)-4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506600

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone (CID 90506717) is [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone is Cc1nn(-c2ccccc2)c(C)c1N1CCN(C(=O)C2c3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is AYPUFYVJNQLJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-20-28(21(2)33(30-20)22-10-4-3-5-11-22)31-16-18-32(19-17-31)29(34)27-23-12-6-8-14-25(23)35-26-15-9-7-13-24(26)27/h3-15,27H,16-19H2,1-2H3.
What are the key properties of [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 464.57 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 90506717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).