1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole

C24H21ClN2O2 — CID 17025063

IUPAC1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole
SMILESCOc1cccc(-c2nn(Cc3ccccc3)c(-c3cccc(OC)c3)c2Cl)c1
InChIInChI=1S/C24H21ClN2O2/c1-28-20-12-6-10-18(14-20)23-22(25)24(19-11-7-13-21(15-19)29-2)27(26-23)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3
InChIKeyZFHFICUMRFXBDQ-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.94
Rot. Bonds6

About 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole

1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole (PubChem CID 17025063) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole
PubChem CID17025063
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole
SMILESCOc1cccc(-c2nn(Cc3ccccc3)c(-c3cccc(OC)c3)c2Cl)c1
InChIInChI=1S/C24H21ClN2O2/c1-28-20-12-6-10-18(14-20)23-22(25)24(19-11-7-13-21(15-19)29-2)27(26-23)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3
InChIKeyZFHFICUMRFXBDQ-UHFFFAOYSA-N
XLogP5.94
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
CID 2496576
3-(2-Fluorophenyl)-2-[(3-methoxyphenyl)methyl]-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168296108
1-[1-[(2,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533024
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluoro-3-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533027
2-(3-Methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71814124
3-(4-Methoxyphenyl)-1-methyl-5-phenylpyrazole
CID 12121022
5-(3-Methoxyphenyl)-1-methyl-3-phenylpyrazole
CID 44451823
1-[3-(3-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533079
1-[1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533081
US10214492, Example 143
CID 134587020
5-(3-(2-(4-chlorophenoxy) ethoxy)phenyl)-1-methyl-1H-pyrazole
CID 138471333
3-(4-Chlorophenyl)-5-(2,5-dimethoxyphenyl)-1-phenylpyrazole
CID 24204419

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole?
The IUPAC name of 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole (CID 17025063) is 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole?
The canonical SMILES for 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole is COc1cccc(-c2nn(Cc3ccccc3)c(-c3cccc(OC)c3)c2Cl)c1.
What is the InChIKey of 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole?
The InChIKey is ZFHFICUMRFXBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-28-20-12-6-10-18(14-20)23-22(25)24(19-11-7-13-21(15-19)29-2)27(26-23)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3.
What are the key properties of 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole?
1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole has a molecular weight of 404.90 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)pyrazole is sourced from PubChem (CID 17025063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).