5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole

C31H44N2O — CID 71388766

IUPAC5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole
SMILESCCCCCCCCCCCCc1ccc(-c2c(OCCC)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C31H44N2O/c1-4-6-7-8-9-10-11-12-13-15-18-26-21-23-28(24-22-26)30-31(34-25-5-2)29(32-33(30)3)27-19-16-14-17-20-27/h14,16-17,19-24H,4-13,15,18,25H2,1-3H3
InChIKeyAARMWPTYNCTRBZ-UHFFFAOYSA-N
MW460.71 g/mol
LogP9.01
Rot. Bonds16

About 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole

5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole (PubChem CID 71388766) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole.

Molecular Properties

Compound Name5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole
PubChem CID71388766
Molecular FormulaC31H44N2O
Molecular Weight460.71 g/mol
Exact Mass460.35
IUPAC Name5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole
SMILESCCCCCCCCCCCCc1ccc(-c2c(OCCC)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C31H44N2O/c1-4-6-7-8-9-10-11-12-13-15-18-26-21-23-28(24-22-26)30-31(34-25-5-2)29(32-33(30)3)27-19-16-14-17-20-27/h14,16-17,19-24H,4-13,15,18,25H2,1-3H3
InChIKeyAARMWPTYNCTRBZ-UHFFFAOYSA-N
XLogP9.01
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyl-3,5-diphenylpyrazol-4-yl)oxyethanol
CID 21398049
1-pentadecyl-4-phenylbenzene
CID 57166115
1-methyl-3,5-bis(3-methylphenyl)-4-propoxypyrazole
CID 21489469
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
4-hexoxy-1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 12922323
3-butoxy-2-(4-hexylphenyl)pyridine
CID 19841922
disodium;1-dodecyl-4-phenylbenzene;ethoxyethane;hydride
CID 173234831
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole?
The IUPAC name of 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole (CID 71388766) is 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole.
What is the SMILES notation for 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole?
The canonical SMILES for 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole is CCCCCCCCCCCCc1ccc(-c2c(OCCC)c(-c3ccccc3)nn2C)cc1.
What is the InChIKey of 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole?
The InChIKey is AARMWPTYNCTRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O/c1-4-6-7-8-9-10-11-12-13-15-18-26-21-23-28(24-22-26)30-31(34-25-5-2)29(32-33(30)3)27-19-16-14-17-20-27/h14,16-17,19-24H,4-13,15,18,25H2,1-3H3.
What are the key properties of 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole?
5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole has a molecular weight of 460.71 g/mol, XLogP of 9.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dodecylphenyl)-1-methyl-3-phenyl-4-propoxypyrazole is sourced from PubChem (CID 71388766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).