1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole

C109H165ClN4O — CID 158513293

IUPAC1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole
SMILESCC(C)CCc1ccccc1Cl.CC(C)CCc1ccccn1.CC(C)CCc1cccnc1.CC(C)CCc1ccco1.CC(C)CCc1ccn(C)n1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1
InChIInChI=1S/5C12H18.C11H15Cl.2C10H15N.C9H16N2.C9H14O/c5*1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)7-8-10-5-3-4-6-11(10)12;1-9(2)5-6-10-4-3-7-11-8-10;1-9(2)6-7-10-5-3-4-8-11-10;1-8(2)4-5-9-6-7-11(3)10-9;1-8(2)5-6-9-4-3-7-10-9/h5*4-6,9-10H,7-8H2,1-3H3;3-6,9H,7-8H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;6-8H,4-5H2,1-3H3;3-4,7-8H,5-6H2,1-2H3
InChIKeyHLIAVEFSPPQMFT-UHFFFAOYSA-N
MW1583.00 g/mol
LogP32.06
Rot. Bonds30

About 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole

1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole (PubChem CID 158513293) has the molecular formula C109H165ClN4O and a molecular weight of 1583.00 g/mol. Its IUPAC name is 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole.

Molecular Properties

Compound Name1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole
PubChem CID158513293
Molecular FormulaC109H165ClN4O
Molecular Weight1583.00 g/mol
Exact Mass1581.27
IUPAC Name1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole
SMILESCC(C)CCc1ccccc1Cl.CC(C)CCc1ccccn1.CC(C)CCc1cccnc1.CC(C)CCc1ccco1.CC(C)CCc1ccn(C)n1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1
InChIInChI=1S/5C12H18.C11H15Cl.2C10H15N.C9H16N2.C9H14O/c5*1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)7-8-10-5-3-4-6-11(10)12;1-9(2)5-6-10-4-3-7-11-8-10;1-9(2)6-7-10-5-3-4-8-11-10;1-8(2)4-5-9-6-7-11(3)10-9;1-8(2)5-6-9-4-3-7-10-9/h5*4-6,9-10H,7-8H2,1-3H3;3-6,9H,7-8H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;6-8H,4-5H2,1-3H3;3-4,7-8H,5-6H2,1-2H3
InChIKeyHLIAVEFSPPQMFT-UHFFFAOYSA-N
XLogP32.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001583.00
LogP ≤ 532.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole?
The IUPAC name of 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole (CID 158513293) is 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole.
What is the SMILES notation for 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole?
The canonical SMILES for 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole is CC(C)CCc1ccccc1Cl.CC(C)CCc1ccccn1.CC(C)CCc1cccnc1.CC(C)CCc1ccco1.CC(C)CCc1ccn(C)n1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.Cc1cccc(CCC(C)C)c1.
What is the InChIKey of 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole?
The InChIKey is HLIAVEFSPPQMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H18.C11H15Cl.2C10H15N.C9H16N2.C9H14O/c5*1-10(2)7-8-12-6-4-5-11(3)9-12;1-9(2)7-8-10-5-3-4-6-11(10)12;1-9(2)5-6-10-4-3-7-11-8-10;1-9(2)6-7-10-5-3-4-8-11-10;1-8(2)4-5-9-6-7-11(3)10-9;1-8(2)5-6-9-4-3-7-10-9/h5*4-6,9-10H,7-8H2,1-3H3;3-6,9H,7-8H2,1-2H3;3-4,7-9H,5-6H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;6-8H,4-5H2,1-3H3;3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole?
1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole has a molecular weight of 1583.00 g/mol, XLogP of 32.06, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methylbutyl)benzene;2-(3-methylbutyl)furan;2-(3-methylbutyl)pyridine;3-(3-methylbutyl)pyridine;pentakis(1-methyl-3-(3-methylbutyl)benzene);1-methyl-3-(3-methylbutyl)pyrazole is sourced from PubChem (CID 158513293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).