3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine

C29H28N4O4 — CID 127028446

IUPAC3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine
SMILESCOc1ccc(C2=NN(c3ccc(-c4ccccc4)nn3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C29H28N4O4/c1-34-22-12-10-20(11-13-22)24-18-25(21-16-26(35-2)29(37-4)27(17-21)36-3)33(32-24)28-15-14-23(30-31-28)19-8-6-5-7-9-19/h5-17,25H,18H2,1-4H3
InChIKeyIAXKRVWKNXTOMO-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.53
Rot. Bonds8

About 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine

3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine (PubChem CID 127028446) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine
PubChem CID127028446
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine
SMILESCOc1ccc(C2=NN(c3ccc(-c4ccccc4)nn3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C29H28N4O4/c1-34-22-12-10-20(11-13-22)24-18-25(21-16-26(35-2)29(37-4)27(17-21)36-3)33(32-24)28-15-14-23(30-31-28)19-8-6-5-7-9-19/h5-17,25H,18H2,1-4H3
InChIKeyIAXKRVWKNXTOMO-UHFFFAOYSA-N
XLogP5.53
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine?
The IUPAC name of 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine (CID 127028446) is 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine is COc1ccc(C2=NN(c3ccc(-c4ccccc4)nn3)C(c3cc(OC)c(OC)c(OC)c3)C2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine?
The InChIKey is IAXKRVWKNXTOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-34-22-12-10-20(11-13-22)24-18-25(21-16-26(35-2)29(37-4)27(17-21)36-3)33(32-24)28-15-14-23(30-31-28)19-8-6-5-7-9-19/h5-17,25H,18H2,1-4H3.
What are the key properties of 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine?
3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine has a molecular weight of 496.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine is sourced from PubChem (CID 127028446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).