4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole

C13H14Cl2N2 — CID 66438839

IUPAC4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole
SMILESCCc1c(CCl)cnn1Cc1ccccc1Cl
InChIInChI=1S/C13H14Cl2N2/c1-2-13-11(7-14)8-16-17(13)9-10-5-3-4-6-12(10)15/h3-6,8H,2,7,9H2,1H3
InChIKeyZABQUPOCIFJCNO-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.89
Rot. Bonds4

About 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole

4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole (PubChem CID 66438839) has the molecular formula C13H14Cl2N2 and a molecular weight of 269.18 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole
PubChem CID66438839
Molecular FormulaC13H14Cl2N2
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole
SMILESCCc1c(CCl)cnn1Cc1ccccc1Cl
InChIInChI=1S/C13H14Cl2N2/c1-2-13-11(7-14)8-16-17(13)9-10-5-3-4-6-12(10)15/h3-6,8H,2,7,9H2,1H3
InChIKeyZABQUPOCIFJCNO-UHFFFAOYSA-N
XLogP3.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.89
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

[5-chloro-1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanol
CID 115068574
1-[(2-chlorophenyl)methyl]-5-methylpyrazol-4-amine
CID 63276674
1-[(2-chlorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542823
[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]methanamine
CID 115069265
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-4-yl]ethanamine
CID 63278624
4-chloro-2-[(2-chlorophenyl)methyl]-5-methylpyridazin-3-one
CID 129240521
N-[[1-[(2-chlorophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 66442604
1-(1-benzyl-5-ethylpyrazol-4-yl)-N-methylmethanamine
CID 66441097
[1-[(2-chlorophenyl)methyl]-5-cyclopropylpyrazol-4-yl]methanol
CID 66437255
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]pyrazole
CID 62730927
2-[(2-chlorophenyl)methyl]-5-phenylpyridazin-3-one
CID 166336869
3-[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]propanoic acid
CID 115069297

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole (CID 66438839) is 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole is CCc1c(CCl)cnn1Cc1ccccc1Cl.
What is the InChIKey of 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole?
The InChIKey is ZABQUPOCIFJCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2/c1-2-13-11(7-14)8-16-17(13)9-10-5-3-4-6-12(10)15/h3-6,8H,2,7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole?
4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole has a molecular weight of 269.18 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2-chlorophenyl)methyl]-5-ethylpyrazole is sourced from PubChem (CID 66438839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).