1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one

C27H36IN5O2 — CID 57381610

IUPAC1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one
SMILESCCCCCCCC(=O)c1cnn(-c2cc(I)cc(-n3cc(C(=O)CCCCCCC)cn3)n2)c1
InChIInChI=1S/C27H36IN5O2/c1-3-5-7-9-11-13-24(34)21-17-29-32(19-21)26-15-23(28)16-27(31-26)33-20-22(18-30-33)25(35)14-12-10-8-6-4-2/h15-20H,3-14H2,1-2H3
InChIKeyDXQFVRWCTWRDGQ-UHFFFAOYSA-N
MW589.52 g/mol
LogP7.14
Rot. Bonds16

About 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one

1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one (PubChem CID 57381610) has the molecular formula C27H36IN5O2 and a molecular weight of 589.52 g/mol. Its IUPAC name is 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one.

Molecular Properties

Compound Name1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one
PubChem CID57381610
Molecular FormulaC27H36IN5O2
Molecular Weight589.52 g/mol
Exact Mass589.19
IUPAC Name1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one
SMILESCCCCCCCC(=O)c1cnn(-c2cc(I)cc(-n3cc(C(=O)CCCCCCC)cn3)n2)c1
InChIInChI=1S/C27H36IN5O2/c1-3-5-7-9-11-13-24(34)21-17-29-32(19-21)26-15-23(28)16-27(31-26)33-20-22(18-30-33)25(35)14-12-10-8-6-4-2/h15-20H,3-14H2,1-2H3
InChIKeyDXQFVRWCTWRDGQ-UHFFFAOYSA-N
XLogP7.14
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.52
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one with MolForge

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Related Compounds

1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
1-(1-propylpyrazol-4-yl)dodecan-1-one
CID 114963871
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
2,6-bis(4-oct-1-ynylpyrazol-1-yl)pyridine-4-carboxylic acid
CID 57381608
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
6-amino-1-(1-ethylpyrazol-4-yl)hexan-1-one
CID 116549892
1-(5-iodothiophen-3-yl)decan-1-one
CID 114966470
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one?
The IUPAC name of 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one (CID 57381610) is 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one.
What is the SMILES notation for 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one?
The canonical SMILES for 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one is CCCCCCCC(=O)c1cnn(-c2cc(I)cc(-n3cc(C(=O)CCCCCCC)cn3)n2)c1.
What is the InChIKey of 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one?
The InChIKey is DXQFVRWCTWRDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36IN5O2/c1-3-5-7-9-11-13-24(34)21-17-29-32(19-21)26-15-23(28)16-27(31-26)33-20-22(18-30-33)25(35)14-12-10-8-6-4-2/h15-20H,3-14H2,1-2H3.
What are the key properties of 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one?
1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one has a molecular weight of 589.52 g/mol, XLogP of 7.14, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one is sourced from PubChem (CID 57381610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).