5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole

C16H21ClN2O — CID 60796615

IUPAC5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
SMILESCc1ccc(C(C)C)c(OCc2c(C)nn(C)c2Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-10(2)13-7-6-11(3)8-15(13)20-9-14-12(4)18-19(5)16(14)17/h6-8,10H,9H2,1-5H3
InChIKeyAPBIPKAAIXEBKF-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.39
Rot. Bonds4

About 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole

5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole (PubChem CID 60796615) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
PubChem CID60796615
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
SMILESCc1ccc(C(C)C)c(OCc2c(C)nn(C)c2Cl)c1
InChIInChI=1S/C16H21ClN2O/c1-10(2)13-7-6-11(3)8-15(13)20-9-14-12(4)18-19(5)16(14)17/h6-8,10H,9H2,1-5H3
InChIKeyAPBIPKAAIXEBKF-UHFFFAOYSA-N
XLogP4.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-4-methylphenyl]ethanol
CID 104862104
5-chloro-4-[(2,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazole
CID 54920811
4-[[2-(bromomethyl)-4-methylphenoxy]methyl]-5-chloro-1,3-dimethylpyrazole
CID 113470023
1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 102948392
(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771
(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 104862018
3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
CID 115619393
2-chloro-3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]pyridine
CID 115634537
5-chloro-4-[[2-(chloromethyl)phenoxy]methyl]-1,3-dimethylpyrazole
CID 113470016
(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 104862003
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 115582251
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-5-methoxybenzaldehyde
CID 115582249

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole?
The IUPAC name of 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole (CID 60796615) is 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole.
What is the SMILES notation for 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole?
The canonical SMILES for 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole is Cc1ccc(C(C)C)c(OCc2c(C)nn(C)c2Cl)c1.
What is the InChIKey of 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole?
The InChIKey is APBIPKAAIXEBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-10(2)13-7-6-11(3)8-15(13)20-9-14-12(4)18-19(5)16(14)17/h6-8,10H,9H2,1-5H3.
What are the key properties of 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole?
5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole has a molecular weight of 292.81 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole is sourced from PubChem (CID 60796615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).