(5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C17H23IN6O2 — CID 66748334

IUPAC(5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3cc(I)n(C)n3)CC2)ncn1
InChIInChI=1S/C17H23IN6O2/c1-12(2)10-26-16-9-15(19-11-20-16)23-4-6-24(7-5-23)17(25)13-8-14(18)22(3)21-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyLPRSZFKVFSXMKW-UHFFFAOYSA-N
MW470.32 g/mol
LogP1.81
Rot. Bonds5

About (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

(5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 66748334) has the molecular formula C17H23IN6O2 and a molecular weight of 470.32 g/mol. Its IUPAC name is (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID66748334
Molecular FormulaC17H23IN6O2
Molecular Weight470.32 g/mol
Exact Mass470.09
IUPAC Name(5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3cc(I)n(C)n3)CC2)ncn1
InChIInChI=1S/C17H23IN6O2/c1-12(2)10-26-16-9-15(19-11-20-16)23-4-6-24(7-5-23)17(25)13-8-14(18)22(3)21-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyLPRSZFKVFSXMKW-UHFFFAOYSA-N
XLogP1.81
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 66748334) is (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is CC(C)COc1cc(N2CCN(C(=O)c3cc(I)n(C)n3)CC2)ncn1.
What is the InChIKey of (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is LPRSZFKVFSXMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN6O2/c1-12(2)10-26-16-9-15(19-11-20-16)23-4-6-24(7-5-23)17(25)13-8-14(18)22(3)21-13/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
(5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 470.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-1-methylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66748334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).