2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol

C14H17IN2O — CID 114083180

IUPAC2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(CCC(C)(O)c2ccc(I)cc2)cn1
InChIInChI=1S/C14H17IN2O/c1-14(18,12-3-5-13(15)6-4-12)8-7-11-9-16-17(2)10-11/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyOJHWYMMUMOHZJC-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.87
Rot. Bonds4

About 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol

2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol (PubChem CID 114083180) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol
PubChem CID114083180
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol
SMILESCn1cc(CCC(C)(O)c2ccc(I)cc2)cn1
InChIInChI=1S/C14H17IN2O/c1-14(18,12-3-5-13(15)6-4-12)8-7-11-9-16-17(2)10-11/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyOJHWYMMUMOHZJC-UHFFFAOYSA-N
XLogP2.87
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103005838
1-amino-2-methyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103006669
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
2-(2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103005784
2-(aminomethyl)-2-methyl-4-(1-methylpyrazol-4-yl)butan-1-ol
CID 106506219
1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682809
2-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]but-3-enoic acid
CID 103005142
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
4-(4-aminophenyl)-4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 103024001
2-methyl-1-(2-methylpropylamino)-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103017836
2-ethyl-2-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014422
N-tert-butyl-2,2-dimethyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014439

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol?
The IUPAC name of 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol (CID 114083180) is 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol.
What is the SMILES notation for 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol?
The canonical SMILES for 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol is Cn1cc(CCC(C)(O)c2ccc(I)cc2)cn1.
What is the InChIKey of 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol?
The InChIKey is OJHWYMMUMOHZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c1-14(18,12-3-5-13(15)6-4-12)8-7-11-9-16-17(2)10-11/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol?
2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol has a molecular weight of 356.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-4-(1-methylpyrazol-4-yl)butan-2-ol is sourced from PubChem (CID 114083180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).