1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone

C24H25IN5OP — CID 129197351

IUPAC1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(Cn2ncc3cc(-c4cnn(PI)c4)ccc32)CC1
InChIInChI=1S/C24H25IN5OP/c25-32-30-17-22(15-27-30)20-6-7-23-21(13-20)14-26-29(23)16-19-8-10-28(11-9-19)24(31)12-18-4-2-1-3-5-18/h1-7,13-15,17,19,32H,8-12,16H2
InChIKeyHUTOZCYHNHCQPU-UHFFFAOYSA-N
MW557.38 g/mol
LogP5.17
Rot. Bonds6

About 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone

1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone (PubChem CID 129197351) has the molecular formula C24H25IN5OP and a molecular weight of 557.38 g/mol. Its IUPAC name is 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone
PubChem CID129197351
Molecular FormulaC24H25IN5OP
Molecular Weight557.38 g/mol
Exact Mass557.08
IUPAC Name1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCC(Cn2ncc3cc(-c4cnn(PI)c4)ccc32)CC1
InChIInChI=1S/C24H25IN5OP/c25-32-30-17-22(15-27-30)20-6-7-23-21(13-20)14-26-29(23)16-19-8-10-28(11-9-19)24(31)12-18-4-2-1-3-5-18/h1-7,13-15,17,19,32H,8-12,16H2
InChIKeyHUTOZCYHNHCQPU-UHFFFAOYSA-N
XLogP5.17
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[(1-benzylsulfonylpiperidin-4-yl)methyl]indazol-5-yl]pyrazol-1-yl]-iodophosphane
CID 129197453
cyclohexyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;2-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone;phenyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 158611608
3-(2-methoxyphenyl)-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 118682245
phenyl-[3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118674511
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indazole
CID 118674568
(2-fluorophenyl)-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]methanone
CID 118674449
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
[1-(cyclopropylmethyl)indazol-5-yl]methanol
CID 90133453
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
[4-[1-(cyclopropylmethyl)indazol-5-yl]phenyl]-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 162090850
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354885

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone (CID 129197351) is 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCC(Cn2ncc3cc(-c4cnn(PI)c4)ccc32)CC1.
What is the InChIKey of 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is HUTOZCYHNHCQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN5OP/c25-32-30-17-22(15-27-30)20-6-7-23-21(13-20)14-26-29(23)16-19-8-10-28(11-9-19)24(31)12-18-4-2-1-3-5-18/h1-7,13-15,17,19,32H,8-12,16H2.
What are the key properties of 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone?
1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 557.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(1-iodophosphanylpyrazol-4-yl)indazol-1-yl]methyl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 129197351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).