methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate

C26H28N4O6 — CID 19587297

IUPACmethyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H28N4O6/c1-16-24(17-7-9-20(32-2)22(13-17)34-4)28-30(15-29-12-11-19(27-29)26(31)36-6)25(16)18-8-10-21(33-3)23(14-18)35-5/h7-14H,15H2,1-6H3
InChIKeyCYGYUVGNXMQHFB-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.05
Rot. Bonds9

About methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate

methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate (PubChem CID 19587297) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate
PubChem CID19587297
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Namemethyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C26H28N4O6/c1-16-24(17-7-9-20(32-2)22(13-17)34-4)28-30(15-29-12-11-19(27-29)26(31)36-6)25(16)18-8-10-21(33-3)23(14-18)35-5/h7-14H,15H2,1-6H3
InChIKeyCYGYUVGNXMQHFB-UHFFFAOYSA-N
XLogP4.05
TPSA98.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate (CID 19587297) is methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate?
The InChIKey is CYGYUVGNXMQHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-16-24(17-7-9-20(32-2)22(13-17)34-4)28-30(15-29-12-11-19(27-29)26(31)36-6)25(16)18-8-10-21(33-3)23(14-18)35-5/h7-14H,15H2,1-6H3.
What are the key properties of methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate?
methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3,5-bis(3,4-dimethoxyphenyl)-4-methylpyrazol-1-yl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19587297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).