1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole

C23H23ClN4O2 — CID 17025607

IUPAC1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)n(Cn3nc(C)c(Cl)c3C)n2)cc1
InChIInChI=1S/C23H23ClN4O2/c1-15-23(24)16(2)27(25-15)14-28-22(18-7-11-20(30-4)12-8-18)13-21(26-28)17-5-9-19(29-3)10-6-17/h5-13H,14H2,1-4H3
InChIKeySCUNLRCXLHDKEG-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.21
Rot. Bonds6

About 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole

1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole (PubChem CID 17025607) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
PubChem CID17025607
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)n(Cn3nc(C)c(Cl)c3C)n2)cc1
InChIInChI=1S/C23H23ClN4O2/c1-15-23(24)16(2)27(25-15)14-28-22(18-7-11-20(30-4)12-8-18)13-21(26-28)17-5-9-19(29-3)10-6-17/h5-13H,14H2,1-4H3
InChIKeySCUNLRCXLHDKEG-UHFFFAOYSA-N
XLogP5.21
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
The IUPAC name of 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole (CID 17025607) is 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
The canonical SMILES for 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole is COc1ccc(-c2cc(-c3ccc(OC)cc3)n(Cn3nc(C)c(Cl)c3C)n2)cc1.
What is the InChIKey of 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
The InChIKey is SCUNLRCXLHDKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-15-23(24)16(2)27(25-15)14-28-22(18-7-11-20(30-4)12-8-18)13-21(26-28)17-5-9-19(29-3)10-6-17/h5-13H,14H2,1-4H3.
What are the key properties of 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole has a molecular weight of 422.92 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole is sourced from PubChem (CID 17025607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).