4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole

C19H27ClN2 — CID 154613533

IUPAC4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole
SMILESCn1nc(Cc2ccccc2Cl)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C19H27ClN2/c1-18(2,3)16-15(12-13-10-8-9-11-14(13)20)21-22(7)17(16)19(4,5)6/h8-11H,12H2,1-7H3
InChIKeyXABHGJNGHUWIIU-UHFFFAOYSA-N
MW318.89 g/mol
LogP5.26
Rot. Bonds2

About 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole

4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole (PubChem CID 154613533) has the molecular formula C19H27ClN2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole
PubChem CID154613533
Molecular FormulaC19H27ClN2
Molecular Weight318.89 g/mol
Exact Mass318.19
IUPAC Name4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole
SMILESCn1nc(Cc2ccccc2Cl)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C19H27ClN2/c1-18(2,3)16-15(12-13-10-8-9-11-14(13)20)21-22(7)17(16)19(4,5)6/h8-11H,12H2,1-7H3
InChIKeyXABHGJNGHUWIIU-UHFFFAOYSA-N
XLogP5.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394894
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2-chlorophenyl)acetamide
CID 60594734
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3,5-dichloro-2-[(2-chlorophenyl)methyl]pyridine
CID 121010447
2,5-dichloro-4-[(2-chlorophenyl)methyl]pyrimidine
CID 158566394
3-[(2-chlorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389548
4-chloro-3-[(2,3-dichlorophenyl)methyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11824049
5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762457
N-[(2-chlorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909171
4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 141228989
2-[3-tert-butyl-5-[2-(2-chlorophenyl)ethyl]-1,2,4-triazol-1-yl]ethanol
CID 139925994
3-[(2-chlorophenyl)methyl]-1-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4003333

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole?
The IUPAC name of 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole (CID 154613533) is 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole.
What is the SMILES notation for 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole?
The canonical SMILES for 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole is Cn1nc(Cc2ccccc2Cl)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole?
The InChIKey is XABHGJNGHUWIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2/c1-18(2,3)16-15(12-13-10-8-9-11-14(13)20)21-22(7)17(16)19(4,5)6/h8-11H,12H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole?
4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole has a molecular weight of 318.89 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3-[(2-chlorophenyl)methyl]-1-methylpyrazole is sourced from PubChem (CID 154613533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).