1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole

C13H14Cl2N2 — CID 114846887

IUPAC1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1ccn(-c2ccc(Cl)cc2CCl)n1
InChIInChI=1S/C13H14Cl2N2/c1-9(2)12-5-6-17(16-12)13-4-3-11(15)7-10(13)8-14/h3-7,9H,8H2,1-2H3
InChIKeyBNCIMZAKWFOINC-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.39
Rot. Bonds3

About 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole

1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole (PubChem CID 114846887) has the molecular formula C13H14Cl2N2 and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole
PubChem CID114846887
Molecular FormulaC13H14Cl2N2
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole
SMILESCC(C)c1ccn(-c2ccc(Cl)cc2CCl)n1
InChIInChI=1S/C13H14Cl2N2/c1-9(2)12-5-6-17(16-12)13-4-3-11(15)7-10(13)8-14/h3-7,9H,8H2,1-2H3
InChIKeyBNCIMZAKWFOINC-UHFFFAOYSA-N
XLogP4.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114854597
4-chloro-N'-hydroxy-2-(3-propan-2-ylpyrazol-1-yl)benzenecarboximidamide
CID 76984837
1-[3-chloro-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanol
CID 55132278
N-[[5-fluoro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 62489855
N-[[5-fluoro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 62490188
4-chloro-6-(3-propan-2-ylpyrazol-1-yl)pyrimidin-2-amine
CID 80736296
N-[[2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]propan-2-amine
CID 62487799
[3-methyl-4-(3-propan-2-ylpyrazol-1-yl)phenyl]methanol
CID 62489173
1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-N-methylmethanamine
CID 114854548
[2-chloro-6-(3-propan-2-ylpyrazol-1-yl)phenyl]methanol
CID 62488143
4-chloro-1-[4-chloro-2-(chloromethyl)phenyl]-3,5-dimethylpyrazole
CID 114846877
1-[3-fluoro-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanone
CID 62488830

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole?
The IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole (CID 114846887) is 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole.
What is the SMILES notation for 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole?
The canonical SMILES for 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole is CC(C)c1ccn(-c2ccc(Cl)cc2CCl)n1.
What is the InChIKey of 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole?
The InChIKey is BNCIMZAKWFOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2/c1-9(2)12-5-6-17(16-12)13-4-3-11(15)7-10(13)8-14/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole?
1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole has a molecular weight of 269.18 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(chloromethyl)phenyl]-3-propan-2-ylpyrazole is sourced from PubChem (CID 114846887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).