3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine

C21H26N4O6 — CID 135064255

IUPAC3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine
SMILESCOc1cc(Nc2cc(Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O6/c1-26-14-7-12(8-15(27-2)20(14)30-5)22-18-11-19(25-24-18)23-13-9-16(28-3)21(31-6)17(10-13)29-4/h7-11H,1-6H3,(H3,22,23,24,25)
InChIKeyRNAAQTGDFXESER-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.95
Rot. Bonds10

About 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine

3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine (PubChem CID 135064255) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine
PubChem CID135064255
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine
SMILESCOc1cc(Nc2cc(Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H26N4O6/c1-26-14-7-12(8-15(27-2)20(14)30-5)22-18-11-19(25-24-18)23-13-9-16(28-3)21(31-6)17(10-13)29-4/h7-11H,1-6H3,(H3,22,23,24,25)
InChIKeyRNAAQTGDFXESER-UHFFFAOYSA-N
XLogP3.95
TPSA108.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine (CID 135064255) is 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine is COc1cc(Nc2cc(Nc3cc(OC)c(OC)c(OC)c3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine?
The InChIKey is RNAAQTGDFXESER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-26-14-7-12(8-15(27-2)20(14)30-5)22-18-11-19(25-24-18)23-13-9-16(28-3)21(31-6)17(10-13)29-4/h7-11H,1-6H3,(H3,22,23,24,25).
What are the key properties of 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine?
3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine has a molecular weight of 430.46 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 135064255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).