3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole

C14H19ClN4 — CID 64779298

IUPAC3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole
SMILESClCc1cnn(Cc2ccn(C3CCCCC3)n2)c1
InChIInChI=1S/C14H19ClN4/c15-8-12-9-16-18(10-12)11-13-6-7-19(17-13)14-4-2-1-3-5-14/h6-7,9-10,14H,1-5,8,11H2
InChIKeySPDJTNZBFXRIHE-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.37
Rot. Bonds4

About 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole

3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole (PubChem CID 64779298) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole.

Molecular Properties

Compound Name3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole
PubChem CID64779298
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole
SMILESClCc1cnn(Cc2ccn(C3CCCCC3)n2)c1
InChIInChI=1S/C14H19ClN4/c15-8-12-9-16-18(10-12)11-13-6-7-19(17-13)14-4-2-1-3-5-14/h6-7,9-10,14H,1-5,8,11H2
InChIKeySPDJTNZBFXRIHE-UHFFFAOYSA-N
XLogP3.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromopyrazol-1-yl)methyl]-1-cyclohexylpyrazole
CID 64777851
1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 64778434
1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 64778631
4-(chloromethyl)-1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole
CID 64778866
methyl 1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrazole-4-carboxylate
CID 163333274
3-(2-chloroethyl)-1-cyclohexylpyrazole
CID 130480552
3-[[3-(chloromethyl)pyrrolidin-1-yl]methyl]-1-cyclohexylpyrazole
CID 64779907
1-[(1-cyclohexylpyrazol-3-yl)methyl]pyridin-4-one
CID 116622240
(3S,4R)-1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79410877
1-cyclohexyl-3-ethylpyrazole
CID 66014335
2-[1-[(1-cyclopentylpyrazol-3-yl)methyl]triazol-4-yl]ethanol
CID 64778669
2-[1-[(1-cyclohexylpyrazol-3-yl)methyl]triazol-4-yl]propan-2-amine
CID 64779259

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole?
The IUPAC name of 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole (CID 64779298) is 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole.
What is the SMILES notation for 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole?
The canonical SMILES for 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole is ClCc1cnn(Cc2ccn(C3CCCCC3)n2)c1.
What is the InChIKey of 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole?
The InChIKey is SPDJTNZBFXRIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c15-8-12-9-16-18(10-12)11-13-6-7-19(17-13)14-4-2-1-3-5-14/h6-7,9-10,14H,1-5,8,11H2.
What are the key properties of 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole?
3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole has a molecular weight of 278.79 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)pyrazol-1-yl]methyl]-1-cyclohexylpyrazole is sourced from PubChem (CID 64779298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).