3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine

C46H58N6O6 — CID 139060682

IUPAC3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine
SMILESCOc1cc(CNc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC.COc1cc(CNc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/2C23H29N3O3/c2*1-23(2,3)20-14-21(26(25-20)17-10-8-7-9-11-17)24-15-16-12-18(27-4)22(29-6)19(13-16)28-5/h2*7-14,24H,15H2,1-6H3
InChIKeyCBQCYEGSRAYLDE-UHFFFAOYSA-N
MW791.01 g/mol
LogP9.62
Rot. Bonds14

About 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine

3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine (PubChem CID 139060682) has the molecular formula C46H58N6O6 and a molecular weight of 791.01 g/mol. Its IUPAC name is 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine
PubChem CID139060682
Molecular FormulaC46H58N6O6
Molecular Weight791.01 g/mol
Exact Mass790.44
IUPAC Name3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine
SMILESCOc1cc(CNc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC.COc1cc(CNc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/2C23H29N3O3/c2*1-23(2,3)20-14-21(26(25-20)17-10-8-7-9-11-17)24-15-16-12-18(27-4)22(29-6)19(13-16)28-5/h2*7-14,24H,15H2,1-6H3
InChIKeyCBQCYEGSRAYLDE-UHFFFAOYSA-N
XLogP9.62
TPSA115.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine (CID 139060682) is 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine is COc1cc(CNc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC.COc1cc(CNc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine?
The InChIKey is CBQCYEGSRAYLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H29N3O3/c2*1-23(2,3)20-14-21(26(25-20)17-10-8-7-9-11-17)24-15-16-12-18(27-4)22(29-6)19(13-16)28-5/h2*7-14,24H,15H2,1-6H3.
What are the key properties of 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine?
3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine has a molecular weight of 791.01 g/mol, XLogP of 9.62, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazol-5-amine is sourced from PubChem (CID 139060682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).