N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide

C16H27IN4O2 — CID 176933003

IUPACN-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N(C)CCCOC2CCN(I)CC2)cn1
InChIInChI=1S/C16H27IN4O2/c1-13(2)21-12-14(11-18-21)16(22)19(3)7-4-10-23-15-5-8-20(17)9-6-15/h11-13,15H,4-10H2,1-3H3
InChIKeyPBUUKGIXQKYWKZ-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.76
Rot. Bonds7

About N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide

N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 176933003) has the molecular formula C16H27IN4O2 and a molecular weight of 434.32 g/mol. Its IUPAC name is N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID176933003
Molecular FormulaC16H27IN4O2
Molecular Weight434.32 g/mol
Exact Mass434.12
IUPAC NameN-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N(C)CCCOC2CCN(I)CC2)cn1
InChIInChI=1S/C16H27IN4O2/c1-13(2)21-12-14(11-18-21)16(22)19(3)7-4-10-23-15-5-8-20(17)9-6-15/h11-13,15H,4-10H2,1-3H3
InChIKeyPBUUKGIXQKYWKZ-UHFFFAOYSA-N
XLogP2.76
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide (CID 176933003) is N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide is CC(C)n1cc(C(=O)N(C)CCCOC2CCN(I)CC2)cn1.
What is the InChIKey of N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is PBUUKGIXQKYWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IN4O2/c1-13(2)21-12-14(11-18-21)16(22)19(3)7-4-10-23-15-5-8-20(17)9-6-15/h11-13,15H,4-10H2,1-3H3.
What are the key properties of N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 434.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-iodopiperidin-4-yl)oxypropyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 176933003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).