4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole

C30H21Cl3N4 — CID 122188297

IUPAC4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole
SMILESClc1ccc(C2=NN(c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C30H21Cl3N4/c31-22-14-11-20(12-15-22)28-18-29(37(34-28)24-9-5-2-6-10-24)25-19-36(23-7-3-1-4-8-23)35-30(25)21-13-16-26(32)27(33)17-21/h1-17,19,29H,18H2
InChIKeyRVIKUCVVPVGGSW-UHFFFAOYSA-N
MW543.89 g/mol
LogP8.86
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole

4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole (PubChem CID 122188297) has the molecular formula C30H21Cl3N4 and a molecular weight of 543.89 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole
PubChem CID122188297
Molecular FormulaC30H21Cl3N4
Molecular Weight543.89 g/mol
Exact Mass542.08
IUPAC Name4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole
SMILESClc1ccc(C2=NN(c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C30H21Cl3N4/c31-22-14-11-20(12-15-22)28-18-29(37(34-28)24-9-5-2-6-10-24)25-19-36(23-7-3-1-4-8-23)35-30(25)21-13-16-26(32)27(33)17-21/h1-17,19,29H,18H2
InChIKeyRVIKUCVVPVGGSW-UHFFFAOYSA-N
XLogP8.86
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole (CID 122188297) is 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole is Clc1ccc(C2=NN(c3ccccc3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole?
The InChIKey is RVIKUCVVPVGGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl3N4/c31-22-14-11-20(12-15-22)28-18-29(37(34-28)24-9-5-2-6-10-24)25-19-36(23-7-3-1-4-8-23)35-30(25)21-13-16-26(32)27(33)17-21/h1-17,19,29H,18H2.
What are the key properties of 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole?
4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole has a molecular weight of 543.89 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole is sourced from PubChem (CID 122188297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).