[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone

C15H17IN4O — CID 107109167

IUPAC[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone
SMILESNc1ccn(C2CCN(C(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C15H17IN4O/c16-12-3-1-11(2-4-12)15(21)19-8-5-13(6-9-19)20-10-7-14(17)18-20/h1-4,7,10,13H,5-6,8-9H2,(H2,17,18)
InChIKeyXTWAWYVIVVOBJN-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.55
Rot. Bonds2

About [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone

[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone (PubChem CID 107109167) has the molecular formula C15H17IN4O and a molecular weight of 396.23 g/mol. Its IUPAC name is [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone
PubChem CID107109167
Molecular FormulaC15H17IN4O
Molecular Weight396.23 g/mol
Exact Mass396.04
IUPAC Name[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone
SMILESNc1ccn(C2CCN(C(=O)c3ccc(I)cc3)CC2)n1
InChIInChI=1S/C15H17IN4O/c16-12-3-1-11(2-4-12)15(21)19-8-5-13(6-9-19)20-10-7-14(17)18-20/h1-4,7,10,13H,5-6,8-9H2,(H2,17,18)
InChIKeyXTWAWYVIVVOBJN-UHFFFAOYSA-N
XLogP2.55
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-chlorophenyl)methanone
CID 107108689
[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 107108858
(4-aminopiperidin-1-yl)-(4-iodophenyl)methanone
CID 43556171
[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 107108777
1-[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-2-cyclopropylethanone
CID 107108865
4-(3-aminopyrazol-1-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 107109443
[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-(4-methylphenyl)methanone;ethane
CID 145081662
[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(2-methylcyclopentyl)methanone
CID 107175008
[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 107109147
1-[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-2-methoxyethanone
CID 107109068
1-[3-(3-aminopyrazol-1-yl)azetidin-1-yl]-2-iodoethanone
CID 137499504
2-[1-(4-iodobenzoyl)piperidin-4-yl]acetic acid
CID 78980430

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone (CID 107109167) is [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone is Nc1ccn(C2CCN(C(=O)c3ccc(I)cc3)CC2)n1.
What is the InChIKey of [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone?
The InChIKey is XTWAWYVIVVOBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN4O/c16-12-3-1-11(2-4-12)15(21)19-8-5-13(6-9-19)20-10-7-14(17)18-20/h1-4,7,10,13H,5-6,8-9H2,(H2,17,18).
What are the key properties of [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone?
[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone has a molecular weight of 396.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopyrazol-1-yl)piperidin-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 107109167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).