6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C18H23ClN4 — CID 20646256

IUPAC6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1ccccc1CC(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C18H23ClN4/c1-11-8-6-7-9-13(11)10-12(2)16-20-21-17-14(19)15(18(3,4)5)22-23(16)17/h6-9,12,22H,10H2,1-5H3
InChIKeyUMVQLRFWPGTLFO-UHFFFAOYSA-N
MW330.86 g/mol
LogP4.66
Rot. Bonds3

About 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole

6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 20646256) has the molecular formula C18H23ClN4 and a molecular weight of 330.86 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID20646256
Molecular FormulaC18H23ClN4
Molecular Weight330.86 g/mol
Exact Mass330.16
IUPAC Name6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCc1ccccc1CC(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C18H23ClN4/c1-11-8-6-7-9-13(11)10-12(2)16-20-21-17-14(19)15(18(3,4)5)22-23(16)17/h6-9,12,22H,10H2,1-5H3
InChIKeyUMVQLRFWPGTLFO-UHFFFAOYSA-N
XLogP4.66
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[6-tert-butyl-3-[1-(5-tert-butyl-2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]benzamide;6-tert-butyl-7-chloro-3-docosan-10-yl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;4-[[3-[1-(5-tert-butyl-2-methylphenyl)-3-methylbutan-2-yl]-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]oxy]-N-(2-hydroxyethyl)benzamide
CID 91461538
1-[2-(chloromethyl)-3-methylbutyl]-2-methylbenzene
CID 66036572
1-(2-chloro-4-methylpentyl)-2-methylbenzene
CID 63544752
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
CID 67672299
CID 67672299
N'-tert-butyl-N-[1-(2-methylphenyl)propan-2-yl]ethane-1,2-diamine
CID 107445356
4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
CID 570616
2,2-dimethyl-N-[1-(2-methylphenyl)propan-2-yl]propan-1-amine
CID 61325570
5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-4-chloro-1,3-dimethylpyrazole
CID 66043750
4-[2-bromo-4-(2-methylphenyl)butyl]-1,2-dichlorobenzene
CID 63530266
1-(4-tert-butylthiadiazol-5-yl)-2-(2-methylphenyl)ethanol
CID 105078113
2-[(3,4-dichlorophenyl)methyl]-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 63521754

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 20646256) is 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole is Cc1ccccc1CC(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.
What is the InChIKey of 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is UMVQLRFWPGTLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4/c1-11-8-6-7-9-13(11)10-12(2)16-20-21-17-14(19)15(18(3,4)5)22-23(16)17/h6-9,12,22H,10H2,1-5H3.
What are the key properties of 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 330.86 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-chloro-3-[1-(2-methylphenyl)propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 20646256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).