3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole

C12H13IN2 — CID 165452198

IUPAC3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]nc(I)c1-c1ccccc1
InChIInChI=1S/C12H13IN2/c1-8(2)11-10(12(13)15-14-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
InChIKeyBCOIOERDMWECOE-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.80
Rot. Bonds2

About 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole

3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole (PubChem CID 165452198) has the molecular formula C12H13IN2 and a molecular weight of 312.15 g/mol. Its IUPAC name is 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole
PubChem CID165452198
Molecular FormulaC12H13IN2
Molecular Weight312.15 g/mol
Exact Mass312.01
IUPAC Name3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]nc(I)c1-c1ccccc1
InChIInChI=1S/C12H13IN2/c1-8(2)11-10(12(13)15-14-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)
InChIKeyBCOIOERDMWECOE-UHFFFAOYSA-N
XLogP3.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole (CID 165452198) is 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole is CC(C)c1[nH]nc(I)c1-c1ccccc1.
What is the InChIKey of 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole?
The InChIKey is BCOIOERDMWECOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2/c1-8(2)11-10(12(13)15-14-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15).
What are the key properties of 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole?
3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole has a molecular weight of 312.15 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-phenyl-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 165452198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).