2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole

C19H20BrClN2 — CID 72696263

IUPAC2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H20BrClN2/c1-19(2,3)18-12-17(13-4-8-15(21)9-5-13)23(22-18)16-10-6-14(20)7-11-16/h4-11,17H,12H2,1-3H3
InChIKeyNBOMGRIHAMWDPF-UHFFFAOYSA-N
MW391.74 g/mol
LogP6.46
Rot. Bonds2

About 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole

2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole (PubChem CID 72696263) has the molecular formula C19H20BrClN2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole
PubChem CID72696263
Molecular FormulaC19H20BrClN2
Molecular Weight391.74 g/mol
Exact Mass390.05
IUPAC Name2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H20BrClN2/c1-19(2,3)18-12-17(13-4-8-15(21)9-5-13)23(22-18)16-10-6-14(20)7-11-16/h4-11,17H,12H2,1-3H3
InChIKeyNBOMGRIHAMWDPF-UHFFFAOYSA-N
XLogP6.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.74
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole (CID 72696263) is 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole is CC(C)(C)C1=NN(c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole?
The InChIKey is NBOMGRIHAMWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2/c1-19(2,3)18-12-17(13-4-8-15(21)9-5-13)23(22-18)16-10-6-14(20)7-11-16/h4-11,17H,12H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole?
2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole has a molecular weight of 391.74 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-tert-butyl-3-(4-chlorophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 72696263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).