(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C13H17IN6O — CID 19514771

IUPAC(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3[nH]ncc3I)CC2)cn1
InChIInChI=1S/C13H17IN6O/c1-18-8-10(6-16-18)9-19-2-4-20(5-3-19)13(21)12-11(14)7-15-17-12/h6-8H,2-5,9H2,1H3,(H,15,17)
InChIKeyNWYKGVXLLFWZRB-UHFFFAOYSA-N
MW400.22 g/mol
LogP0.71
Rot. Bonds3

About (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19514771) has the molecular formula C13H17IN6O and a molecular weight of 400.22 g/mol. Its IUPAC name is (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19514771
Molecular FormulaC13H17IN6O
Molecular Weight400.22 g/mol
Exact Mass400.05
IUPAC Name(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCn1cc(CN2CCN(C(=O)c3[nH]ncc3I)CC2)cn1
InChIInChI=1S/C13H17IN6O/c1-18-8-10(6-16-18)9-19-2-4-20(5-3-19)13(21)12-11(14)7-15-17-12/h6-8H,2-5,9H2,1H3,(H,15,17)
InChIKeyNWYKGVXLLFWZRB-UHFFFAOYSA-N
XLogP0.71
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
CID 19581031
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560421
(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514841
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
(2,4-dichlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331489
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 137338007
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397

Frequently Asked Questions

What is the IUPAC name of (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19514771) is (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cn1cc(CN2CCN(C(=O)c3[nH]ncc3I)CC2)cn1.
What is the InChIKey of (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is NWYKGVXLLFWZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN6O/c1-18-8-10(6-16-18)9-19-2-4-20(5-3-19)13(21)12-11(14)7-15-17-12/h6-8H,2-5,9H2,1H3,(H,15,17).
What are the key properties of (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 400.22 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19514771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).